1-Myristoyl-2-(2-azido-4-nitrobenzoyl)phosphatidylcholine

HCID 3035652

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Basic information

CAS: 96912-01-5
Standard SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])cc1N=[N+]=[N-]
InChIKey: JBBYCBXVYZDRPE-PSXMRANNSA-N
Molecular formula: C40H71N6O10P
Average molar mass: 827 g/mol
Monoisotopic mass: 826.49692948

Names & identifiers

Preferred name: 1-Myristoyl-2-(2-azido-4-nitrobenzoyl)phosphatidylcholine
IUPAC: [(2R)-2-[12-(2-azido-4-nitroanilino)dodecanoyloxy]-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
English name: 1-myristoyl-2-(2-azido-4-nitrobenzoyl)phosphatidylcholine
Molecular formula: C40H71N6O10P
Molecular weight: 827

Names & synonyms

PL II1-Myristoyl-2-(2-azido-4-nitrobenzoyl)phosphatidylcholine96912-01-5DTXSID702426371-Myristoyl-2-(2-azido-4-nitrobenzoyl)-sn-glycero-3-phosphocholine3,5,9-Trioxa-4-phosphatricosan-1-aminium, 7-((12-((2-azido-4-nitrophenyl)amino)-1-oxododecyl)oxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-, (R)-RefChem:76429DTXCID00165128[(2R)-2-[12-(2-azido-4-nitroanilino)dodecanoyloxy]-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate(2R)-2-{[12-(2-Azido-4-nitroanilino)dodecanoyl]oxy}-3-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate3,5,9-Trioxa-4-phosphatricosan-1-aminium, 7-[[12-[(2-azido-4-nitrophenyl)amino]-1-oxododecyl]oxy]-4-hydroxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide, (R)-

Database identifiers

CAS: 96912-01-5
PubChem CID: 3035652
DTXSID: DTXSID70242637

Properties

Computed structural properties

XLogP: 11.7
Topological polar surface area: 183 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 13
Rotatable bonds: 38
Heavy atoms: 57
Formal charge: 0
Complexity: 1,170

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