trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]henicos-12-enyl]azanium

C42H84N+ — CID 57476757

IUPACtrimethyl-[(Z)-2-[(Z)-octadec-9-enyl]henicos-12-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C[N+](C)(C)C
InChIInChI=1S/C42H84N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42(41-43(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyRSWSOHZHMMOQKK-YEUCEMRASA-N
MW603.14 g/mol
LogP14.55
Rot. Bonds35

About trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]henicos-12-enyl]azanium

trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]henicos-12-enyl]azanium (PubChem CID 57476757) has the molecular formula C42H84N+ and a molecular weight of 603.14 g/mol. Its IUPAC name is trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]henicos-12-enyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(Z)-2-[(Z)-octadec-9-enyl]henicos-12-enyl]azanium
PubChem CID57476757
Molecular FormulaC42H84N+
Molecular Weight603.14 g/mol
Exact Mass602.66
IUPAC Nametrimethyl-[(Z)-2-[(Z)-octadec-9-enyl]henicos-12-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C[N+](C)(C)C
InChIInChI=1S/C42H84N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42(41-43(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyRSWSOHZHMMOQKK-YEUCEMRASA-N
XLogP14.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.14
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]henicos-12-enyl]azanium?
The IUPAC name of trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]henicos-12-enyl]azanium (CID 57476757) is trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]henicos-12-enyl]azanium.
What is the SMILES notation for trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]henicos-12-enyl]azanium?
The canonical SMILES for trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]henicos-12-enyl]azanium is CCCCCCCC/C=C\CCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C[N+](C)(C)C.
What is the InChIKey of trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]henicos-12-enyl]azanium?
The InChIKey is RSWSOHZHMMOQKK-YEUCEMRASA-N. The full InChI is InChI=1S/C42H84N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42(41-43(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/q+1/b22-20-,23-21-.
What are the key properties of trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]henicos-12-enyl]azanium?
trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]henicos-12-enyl]azanium has a molecular weight of 603.14 g/mol, XLogP of 14.55, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(Z)-2-[(Z)-octadec-9-enyl]henicos-12-enyl]azanium is sourced from PubChem (CID 57476757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).