trimethyl(3-phosphohexacos-14-en-4-yl)azanium

C29H59NO2P+ — CID 173048120

IUPACtrimethyl(3-phosphohexacos-14-en-4-yl)azanium
SMILESCCCCCCCCCCCC=CCCCCCCCCCC(C(CC)[P+](=O)[O-])[N+](C)(C)C
InChIInChI=1S/C29H59NO2P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(30(3,4)5)29(7-2)33(31)32/h17-18,28-29H,6-16,19-27H2,1-5H3/q+1
InChIKeyBMFKKSQQDITNPP-UHFFFAOYSA-N
MW484.77 g/mol
LogP8.93
Rot. Bonds24

About trimethyl(3-phosphohexacos-14-en-4-yl)azanium

trimethyl(3-phosphohexacos-14-en-4-yl)azanium (PubChem CID 173048120) has the molecular formula C29H59NO2P+ and a molecular weight of 484.77 g/mol. Its IUPAC name is trimethyl(3-phosphohexacos-14-en-4-yl)azanium.

Molecular Properties

Compound Nametrimethyl(3-phosphohexacos-14-en-4-yl)azanium
PubChem CID173048120
Molecular FormulaC29H59NO2P+
Molecular Weight484.77 g/mol
Exact Mass484.43
IUPAC Nametrimethyl(3-phosphohexacos-14-en-4-yl)azanium
SMILESCCCCCCCCCCCC=CCCCCCCCCCC(C(CC)[P+](=O)[O-])[N+](C)(C)C
InChIInChI=1S/C29H59NO2P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(30(3,4)5)29(7-2)33(31)32/h17-18,28-29H,6-16,19-27H2,1-5H3/q+1
InChIKeyBMFKKSQQDITNPP-UHFFFAOYSA-N
XLogP8.93
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 58.93
H-Bond Donors ≤ 50
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

trimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium
CID 154428389
trimethyl(1-phosphoicos-4-enyl)azanium
CID 172996340
trimethyl-[(Z)-1-phosphohenicos-5-enyl]azanium
CID 149436280
trimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium
CID 87301838
(Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium
CID 161125157
(Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium
CID 158085946
16-ethylhenicos-6-ene
CID 173194293
(E)-14-ethylnonadec-7-ene
CID 173194393
(E)-19-ethylhexacos-12-ene
CID 173194168
16-ethyldocos-10-ene
CID 91389222
(Z)-tricos-11-ene
CID 5356790
(E)-hexadec-6-ene
CID 5352260

Frequently Asked Questions

What is the IUPAC name of trimethyl(3-phosphohexacos-14-en-4-yl)azanium?
The IUPAC name of trimethyl(3-phosphohexacos-14-en-4-yl)azanium (CID 173048120) is trimethyl(3-phosphohexacos-14-en-4-yl)azanium.
What is the SMILES notation for trimethyl(3-phosphohexacos-14-en-4-yl)azanium?
The canonical SMILES for trimethyl(3-phosphohexacos-14-en-4-yl)azanium is CCCCCCCCCCCC=CCCCCCCCCCC(C(CC)[P+](=O)[O-])[N+](C)(C)C.
What is the InChIKey of trimethyl(3-phosphohexacos-14-en-4-yl)azanium?
The InChIKey is BMFKKSQQDITNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NO2P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(30(3,4)5)29(7-2)33(31)32/h17-18,28-29H,6-16,19-27H2,1-5H3/q+1.
What are the key properties of trimethyl(3-phosphohexacos-14-en-4-yl)azanium?
trimethyl(3-phosphohexacos-14-en-4-yl)azanium has a molecular weight of 484.77 g/mol, XLogP of 8.93, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(3-phosphohexacos-14-en-4-yl)azanium is sourced from PubChem (CID 173048120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).