trimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium

C28H57NO2P+ — CID 154428389

IUPACtrimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium
SMILESCCCCCCCCCCC/C=C\CCCCCCCCCC(C(C)[P+](=O)[O-])[N+](C)(C)C
InChIInChI=1S/C28H57NO2P/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)32(30)31/h16-17,27-28H,6-15,18-26H2,1-5H3/q+1/b17-16-
InChIKeyRJVDTEVRDQJQDB-MSUUIHNZSA-N
MW470.74 g/mol
LogP8.54
Rot. Bonds23

About trimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium

trimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium (PubChem CID 154428389) has the molecular formula C28H57NO2P+ and a molecular weight of 470.74 g/mol. Its IUPAC name is trimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium
PubChem CID154428389
Molecular FormulaC28H57NO2P+
Molecular Weight470.74 g/mol
Exact Mass470.41
IUPAC Nametrimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium
SMILESCCCCCCCCCCC/C=C\CCCCCCCCCC(C(C)[P+](=O)[O-])[N+](C)(C)C
InChIInChI=1S/C28H57NO2P/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)32(30)31/h16-17,27-28H,6-15,18-26H2,1-5H3/q+1/b17-16-
InChIKeyRJVDTEVRDQJQDB-MSUUIHNZSA-N
XLogP8.54
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 58.54
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(3-phosphohexacos-14-en-4-yl)azanium
CID 173048120
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
(E)-2-methylheptadec-7-ene
CID 173124832
(E)-2-methylheptadec-8-ene
CID 20541049
(E)-13-methyltetracos-6-ene
CID 173194183
2-methylhenicos-9-ene
CID 54211724
(Z)-22-methyltricos-9-ene
CID 152752766
12-methylicos-6-ene
CID 91498266
trihydroxy(icos-11-en-2-yl)azanium
CID 54526897
(Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium
CID 158085946

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium?
The IUPAC name of trimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium (CID 154428389) is trimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium.
What is the SMILES notation for trimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium?
The canonical SMILES for trimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium is CCCCCCCCCCC/C=C\CCCCCCCCCC(C(C)[P+](=O)[O-])[N+](C)(C)C.
What is the InChIKey of trimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium?
The InChIKey is RJVDTEVRDQJQDB-MSUUIHNZSA-N. The full InChI is InChI=1S/C28H57NO2P/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)32(30)31/h16-17,27-28H,6-15,18-26H2,1-5H3/q+1/b17-16-.
What are the key properties of trimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium?
trimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium has a molecular weight of 470.74 g/mol, XLogP of 8.54, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium is sourced from PubChem (CID 154428389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).