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54061-21-1

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Basic Information
CAS No.: 54061-21-1
Name: dimethyl[spiro[dibenz[b,e]oxepin-11(6H),2'-[1,3]dioxolane]-4'-methyl]ammonium maleate
Molecular Structure:
Molecular Structure of 54061-21-1 (dimethyl[spiro[dibenz[b,e]oxepin-11(6H),2'-[1,3]dioxolane]-4'-methyl]ammonium maleate)
Formula: C23H25NO7
Molecular Weight: 427.45
Synonyms: N,N,N-Trimethyl-6H-spiro[dibenzo[b,e]oxepine-11,2'-[1,3]dioxolan]-4'-aminium (2Z)-3-carboxyprop-2-enoate;
EINECS: 258-949-3
PSA: 105.12000
LogP: 1.23630
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  • Dimethyl(spiro(dibenz(b,e)oxepin-11(6H),2-(1,3)dioxolane)-4-methyl)ammonium maleate

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    54061-21-1

    Dimethyl(spiro(dibenz(b,e)oxepin-11(6H),2-(1,3)dioxolane)-4-methyl)ammonium maleate

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Specification

The Dimethyl(spiro(dibenz(b,e)oxepin-11(6H),2-(1,3)dioxolane)-4-methyl)ammonium maleate has the CAS registry number 54061-21-1. Its EINECS number is 258-949-3. This chemical's molecular formula is C23H25NO7 and molecular weight is 427.45. What's more, its systematic name is N,N,N-Trimethyl-6H-spiro[dibenzo[b,e]oxepine-11,2'-[1,3]dioxolan]-4'-aminium (2Z)-3-carboxyprop-2-enoate. 

Physical properties of Dimethyl(spiro(dibenz(b,e)oxepin-11(6H),2-(1,3)dioxolane)-4-methyl)ammonium maleate are: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 5.45; (6)ACD/BCF (pH 7.4): 5.45; (7)ACD/KOC (pH 5.5): 117.17; (8)ACD/KOC (pH 7.4): 117.17; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 27.69 Å2.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C[N+](C)(C)C1COC2(O1)C3=CC=CC=C3COC4=CC=CC=C24.C(=CC(=O)[O-])C(=O)O
(2)ChI=1S/C19H22NO3.C4H4O4/c1-20(2,3)18-13-22-19(23-18)15-9-5-4-8-14(15)12-21-17-11-7-6-10-16(17)19;5-3(6)1-2-4(7)8/h4-11,18H,12-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1/b;2-1-
(3)InChIKey: FSLJXUQIPMJBPP-BTJKTKAUSA-M