1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium

C24H51NO3P+ — CID 91227378

IUPAC1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium
SMILESCCCCCCCCCCC=CCCCCCOP(=O)(O)C(CCC)[N+](C)(C)C
InChIInChI=1S/C24H50NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-29(26,27)24(22-7-2)25(3,4)5/h16-17,24H,6-15,18-23H2,1-5H3/p+1
InChIKeyRAHCPLUUNSFRGT-UHFFFAOYSA-O
MW432.65 g/mol
LogP7.67
Rot. Bonds20

About 1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium

1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium (PubChem CID 91227378) has the molecular formula C24H51NO3P+ and a molecular weight of 432.65 g/mol. Its IUPAC name is 1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium.

Molecular Properties

Compound Name1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium
PubChem CID91227378
Molecular FormulaC24H51NO3P+
Molecular Weight432.65 g/mol
Exact Mass432.36
IUPAC Name1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium
SMILESCCCCCCCCCCC=CCCCCCOP(=O)(O)C(CCC)[N+](C)(C)C
InChIInChI=1S/C24H50NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-29(26,27)24(22-7-2)25(3,4)5/h16-17,24H,6-15,18-23H2,1-5H3/p+1
InChIKeyRAHCPLUUNSFRGT-UHFFFAOYSA-O
XLogP7.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-[hydroxy-[(Z)-tricos-6-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062275
1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062383
1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062871
1-[hydroxy-[(Z)-tetracos-8-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062127
1-[hydroxy(nonadec-9-enoxy)phosphoryl]butyl-trimethylazanium
CID 90773672
1-[hydroxy-[(Z)-tetracos-6-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062757
1-[hydroxy-[(Z)-tricos-5-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062200
1-[hydroxy(nonadec-14-enoxy)phosphoryl]butyl-trimethylazanium
CID 91252074
1-[hydroxy-[(Z)-nonadec-15-enoxy]phosphoryl]butyl-trimethylazanium
CID 87061638
1-[hydroxy(tricos-19-enoxy)phosphoryl]butyl-trimethylazanium
CID 91237094
1-[hydroxy-[(Z)-icos-16-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062842
1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
CID 87061827

Frequently Asked Questions

What is the IUPAC name of 1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium?
The IUPAC name of 1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium (CID 91227378) is 1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium.
What is the SMILES notation for 1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium?
The canonical SMILES for 1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium is CCCCCCCCCCC=CCCCCCOP(=O)(O)C(CCC)[N+](C)(C)C.
What is the InChIKey of 1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium?
The InChIKey is RAHCPLUUNSFRGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H50NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-29(26,27)24(22-7-2)25(3,4)5/h16-17,24H,6-15,18-23H2,1-5H3/p+1.
What are the key properties of 1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium?
1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium has a molecular weight of 432.65 g/mol, XLogP of 7.67, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium is sourced from PubChem (CID 91227378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).