trimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium

C28H59NO3P+ — CID 87301838

IUPACtrimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(C(C)P(=O)(O)O)[N+](C)(C)C
InChIInChI=1S/C28H58NO3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(29(3,4)5)27(2)33(30,31)32/h13-14,27-28H,6-12,15-26H2,1-5H3,(H-,30,31,32)/p+1/b14-13-
InChIKeyLZAXEMHSMDQLER-YPKPFQOOSA-O
MW488.76 g/mol
LogP8.62
Rot. Bonds23

About trimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium

trimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium (PubChem CID 87301838) has the molecular formula C28H59NO3P+ and a molecular weight of 488.76 g/mol. Its IUPAC name is trimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium
PubChem CID87301838
Molecular FormulaC28H59NO3P+
Molecular Weight488.76 g/mol
Exact Mass488.42
IUPAC Nametrimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(C(C)P(=O)(O)O)[N+](C)(C)C
InChIInChI=1S/C28H58NO3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(29(3,4)5)27(2)33(30,31)32/h13-14,27-28H,6-12,15-26H2,1-5H3,(H-,30,31,32)/p+1/b14-13-
InChIKeyLZAXEMHSMDQLER-YPKPFQOOSA-O
XLogP8.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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(3-phosphohexacos-14-en-4-yl)azanium
CID 173048120
(Z)-henicos-12-en-2-ol
CID 141141779
heptadec-9-en-2-ol
CID 54154410
icos-9-en-2-ol
CID 91416664
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-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium
CID 91227378
1-[hydroxy-[(Z)-tetracos-8-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062127
1-[hydroxy-[(Z)-tetracos-6-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062757
1-[hydroxy-[(Z)-tricos-5-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062200

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium?
The IUPAC name of trimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium (CID 87301838) is trimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium.
What is the SMILES notation for trimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium?
The canonical SMILES for trimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium is CCCCCCCC/C=C\CCCCCCCCCCCCC(C(C)P(=O)(O)O)[N+](C)(C)C.
What is the InChIKey of trimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium?
The InChIKey is LZAXEMHSMDQLER-YPKPFQOOSA-O. The full InChI is InChI=1S/C28H58NO3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(29(3,4)5)27(2)33(30,31)32/h13-14,27-28H,6-12,15-26H2,1-5H3,(H-,30,31,32)/p+1/b14-13-.
What are the key properties of trimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium?
trimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium has a molecular weight of 488.76 g/mol, XLogP of 8.62, 23 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(Z)-2-phosphonopentacos-16-en-3-yl]azanium is sourced from PubChem (CID 87301838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).