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86701-10-2

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Basic Information
CAS No.: 86701-10-2
Name: C6-NBD-CERAMIDE
Molecular Structure:
Molecular Structure of 86701-10-2 (C6-NBD-CERAMIDE)
Formula: C30H49N5O6
Molecular Weight: 575.74
Synonyms: Hexanamide,N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-(9CI);Hexanamide,N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-6-[(7-nitro-4-benzofurazanyl)amino]-;2,1,3-Benzoxadiazole, hexanamide deriv.;NBD C6-ceramide;
Density: 1.153 g/cm3
Melting Point: >200℃
PSA: 166.33000
LogP: 7.18570
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Specification

The Hexanamide, N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]-6-[(7-nitro-2, 1, 3-benzoxadiazol-4-yl)amino]-, with the CAS registry number of 86701-10-2, is also known as 6-((N-(7-Nitrobenz-2-oxa-1, 3-diazol-4-yl)amino)hexanoyl)-sphingosine and N-[N-(7-Nitrobenz-2-oxa-1, 3-diazol-4-yl)aminocaproyl]sphingosine. This chemical's molecular formula is C30H49N5O6 and molecular weight is 575.74. What's more, its IUPAC name is N-[(E)-1, 3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2, 1, 3-benzoxadiazol-7-yl)amino]hexanamide. This chemical's classification codes are Coloring Agents; Fluorescent Dyes; Indicators and Reagents; Luminescent Agents. Besides, it should be stored at -20 ℃.

Physical properties about Hexanamide, N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]-6-[(7-nitro-2, 1, 3-benzoxadiazol-4-yl)amino]- are: (1)ACD/LogP: 8.25; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 8.25; (4)ACD/LogD (pH 7.4): 8.25; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 732419.56; (8)ACD/KOC (pH 7.4): 732418.75; (9)#H bond acceptors: 11; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 26; (12)Polar Surface Area: 126.75 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 161.95 cm3; (15)Molar Volume: 499 cm3; (16)Polarizability: 64.2×10-24 cm3; (17)Surface Tension: 50.6 dyne/cm; (18)Density: 1.153 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1ccc(c2nonc12)NCCCCCC(=O)N[C@H]([C@H](O)/C=C/CCCCCCCCCCCCC)CO
(2) InChI: InChI=1/C30H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27(37)25(23-36)32-28(38)19-16-14-17-22-31-24-20-21-26(35(39)40)30-29(24)33-41-34-30/h15,18,20-21,25,27,31,36-37H,2-14,16-17,19,22-23H2,1H3,(H,32,38)/b18-15+/t25-,27+/m0/s1
(3) InChIKey: HZIRBXILQRLFIK-VPZZKNKNBJ