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98229-45-9
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Basic Information
CAS No.: 98229-45-9
Name: Solanesyl phosphate
Molecular Structure:
Molecular Structure of 98229-45-9 (Solanesyl phosphate)
Formula: C44H80N2O9P2
Molecular Weight: 843.0615
Synonyms: 1,5,9,13,17,21,25,29,33-Pentatriacontanonaen-1-ol, 2,6,10,14,18,22,26,30,34-nonamethyl-, dihydrogen phosphate, diammonium salt;[(1E,5E,9E,13E,17E,21E,25E,29E)-1-azaniumyl-1-hydroxy-2,6,10,14,18,22,26,30,34-nonamethyl-pentatriaconta-1,5,9,13,17,21,25,29,33-nonaen-3-yl]azanium; dihydroxy-oxido-oxo-phosphorane;
Boiling Point: 728.6 °C at 760 mmHg
Flash Point: 394.4 °C
PSA: 247.41000
LogP: 13.04710
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    Solanesyl phosphate

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Specification

The Solanesyl phosphate, with the CAS registry number 98229-45-9, is also known as 1,5,9,13,17,21,25,29,33-Pentatriacontanonaen-1-ol, 2,6,10,14,18,22,26,30,34-nonamethyl-, dihydrogen phosphate, diammonium salt. This chemical's molecular formula is C44H80N2O9P2 and molecular weight is 843.061522. Its IUPAC name is called [(1E,5E,9E,13E,17E,21E,25E,29E)-1-azaniumyl-1-hydroxy-2,6,10,14,18,22,26,30,34-nonamethylpentatriaconta-1,5,9,13,17,21,25,29,33-nonaen-3-yl]azanium; dihydrogen phosphate.

Physical properties of Solanesyl phosphate: (1)ACD/LogP: 16.31; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 13.26; (4)ACD/LogD (pH 7.4): 14.61; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 3; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 27; (12)Flash Point: 394.4 °C; (13)Enthalpy of Vaporization: 121.46 kJ/mol; (14)Boiling Point: 728.6 °C at 760 mmHg; (15)Vapour Pressure: 1.65E-24 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC(C(=C([NH3+])O)C)[NH3+])C)C)C)C)C)C)C)C.OP(=O)(O)[O-].OP(=O)(O)[O-]
(2)Isomeric SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC(/C(=C(\[NH3+])/O)/C)[NH3+])/C)/C)/C)/C)/C)/C)/C)C.OP(=O)(O)[O-].OP(=O)(O)[O-]
(3)InChI: InChI=1S/C44H74N2O.2H3O4P/c1-34(2)18-11-19-35(3)20-12-21-36(4)22-13-23-37(5)24-14-25-38(6)26-15-27-39(7)28-16-29-40(8)30-17-31-41(9)32-33-43(45)42(10)44(46)47;2*1-5(2,3)4/h18,20,22,24,26,28,30,32,43,47H,11-17,19,21,23,25,27,29,31,33,45-46H2,1-10H3;2*(H3,1,2,3,4)/b35-20+,36-22+,37-24+,38-26+,39-28+,40-30+,41-32+,44-42+
(4)InChIKey: DNQNAUJQXSAFFJ-OZWJWTFOSA-N