[(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride

C60H112ClNO — CID 134205135

IUPAC[(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)C(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCC/C=C\C/C=C\CCCCC)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C60H112NO.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-59(62)60(58-61(4,5)6,56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h19-24,28-33,59,62H,7-18,25-27,34-58H2,1-6H3;1H/q+1;/p-1/b22-19-,23-20-,24-21-,31-28-,32-29-,33-30-;
InChIKeyMXCQHQYSLAAZSX-YQKWFTAXSA-M
MW899.01 g/mol
LogP16.65
Rot. Bonds48

About [(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride

[(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride (PubChem CID 134205135) has the molecular formula C60H112ClNO and a molecular weight of 899.01 g/mol. Its IUPAC name is [(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride
PubChem CID134205135
Molecular FormulaC60H112ClNO
Molecular Weight899.01 g/mol
Exact Mass897.84
IUPAC Name[(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)C(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCC/C=C\C/C=C\CCCCC)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C60H112NO.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-59(62)60(58-61(4,5)6,56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h19-24,28-33,59,62H,7-18,25-27,34-58H2,1-6H3;1H/q+1;/p-1/b22-19-,23-20-,24-21-,31-28-,32-29-,33-30-;
InChIKeyMXCQHQYSLAAZSX-YQKWFTAXSA-M
XLogP16.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds48
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.01
LogP ≤ 516.65
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride?
The IUPAC name of [(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride (CID 134205135) is [(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride.
What is the SMILES notation for [(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride?
The canonical SMILES for [(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride is CCCCC/C=C\C/C=C\CCCCCCCCC(O)C(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCC/C=C\C/C=C\CCCCC)C[N+](C)(C)C.[Cl-].
What is the InChIKey of [(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride?
The InChIKey is MXCQHQYSLAAZSX-YQKWFTAXSA-M. The full InChI is InChI=1S/C60H112NO.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-59(62)60(58-61(4,5)6,56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h19-24,28-33,59,62H,7-18,25-27,34-58H2,1-6H3;1H/q+1;/p-1/b22-19-,23-20-,24-21-,31-28-,32-29-,33-30-;.
What are the key properties of [(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride?
[(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride has a molecular weight of 899.01 g/mol, XLogP of 16.65, 48 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride is sourced from PubChem (CID 134205135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).