2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C40H80N2O6P+ — CID 138210881

IUPAC2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C\C/C=C\CCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h21,24,28,30,38-39,43H,6-20,22-23,25-27,29,31-37H2,1-5H3,(H-,41,44,45,46)/p+1/b24-21-,30-28-
InChIKeyMJFYTCPOVJUOMJ-FXYSSJQUSA-O
MW716.06 g/mol
LogP10.58
Rot. Bonds36

About 2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138210881) has the molecular formula C40H80N2O6P+ and a molecular weight of 716.06 g/mol. Its IUPAC name is 2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138210881
Molecular FormulaC40H80N2O6P+
Molecular Weight716.06 g/mol
Exact Mass715.57
IUPAC Name2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C\C/C=C\CCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h21,24,28,30,38-39,43H,6-20,22-23,25-27,29,31-37H2,1-5H3,(H-,41,44,45,46)/p+1/b24-21-,30-28-
InChIKeyMJFYTCPOVJUOMJ-FXYSSJQUSA-O
XLogP10.58
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.06
LogP ≤ 510.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138186187
2-[hydroxy-[3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138140353
2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138222426
2-[hydroxy-[3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138184386
2-[hydroxy-[3-hydroxy-2-[[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]amino]nonoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164502085
2-[[2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138311107
2-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164507733
2-[[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164508568
2-[hydroxy-[3-hydroxy-2-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164503445
2-[hydroxy-[3-hydroxy-2-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164500379
2-[hydroxy-[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138134417
2-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138263460

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138210881) is 2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\C/C=C\CCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is MJFYTCPOVJUOMJ-FXYSSJQUSA-O. The full InChI is InChI=1S/C40H79N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h21,24,28,30,38-39,43H,6-20,22-23,25-27,29,31-37H2,1-5H3,(H-,41,44,45,46)/p+1/b24-21-,30-28-.
What are the key properties of 2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 716.06 g/mol, XLogP of 10.58, 36 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138210881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).