trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium

C45H89NOP+ — CID 175530393

IUPACtrimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)(C[N+](C)(C)C)OP1CCCC1
InChIInChI=1S/C45H89NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-45(44-46(3,4)5,47-48-42-38-39-43-48)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23H,6-19,24-44H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyLEYDFVWVWKVRIH-YEUCEMRASA-N
MW691.19 g/mol
LogP15.49
Rot. Bonds36

About trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium

trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium (PubChem CID 175530393) has the molecular formula C45H89NOP+ and a molecular weight of 691.19 g/mol. Its IUPAC name is trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium
PubChem CID175530393
Molecular FormulaC45H89NOP+
Molecular Weight691.19 g/mol
Exact Mass690.67
IUPAC Nametrimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)(C[N+](C)(C)C)OP1CCCC1
InChIInChI=1S/C45H89NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-45(44-46(3,4)5,47-48-42-38-39-43-48)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23H,6-19,24-44H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyLEYDFVWVWKVRIH-YEUCEMRASA-N
XLogP15.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.19
LogP ≤ 515.49
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium?
The IUPAC name of trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium (CID 175530393) is trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium.
What is the SMILES notation for trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium?
The canonical SMILES for trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)(C[N+](C)(C)C)OP1CCCC1.
What is the InChIKey of trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium?
The InChIKey is LEYDFVWVWKVRIH-YEUCEMRASA-N. The full InChI is InChI=1S/C45H89NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-45(44-46(3,4)5,47-48-42-38-39-43-48)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23H,6-19,24-44H2,1-5H3/q+1/b22-20-,23-21-.
What are the key properties of trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium?
trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium has a molecular weight of 691.19 g/mol, XLogP of 15.49, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]-2-(phospholan-1-yloxy)icos-11-enyl]azanium is sourced from PubChem (CID 175530393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).