trimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium

C63H120N3O2+ — CID 134226212

IUPACtrimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCCC(C)C/C=C\CCCCC)C(=O)C(CCCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C63H119N3O2/c1-8-11-14-17-20-22-24-26-28-30-32-34-36-39-44-50-57-65(58-51-45-40-38-42-47-54-60(4)53-46-41-19-16-13-10-3)63(68)61(55-49-52-59-66(5,6)7)64-62(67)56-48-43-37-35-33-31-29-27-25-23-21-18-15-12-9-2/h20,22,26-29,41,46,60-61H,8-19,21,23-25,30-40,42-45,47-59H2,1-7H3/p+1/b22-20-,28-26-,29-27-,46-41-
InChIKeyBAHVXQWCRAULMD-DLTLZUMQSA-O
MW951.67 g/mol
LogP18.92
Rot. Bonds52

About trimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium

trimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium (PubChem CID 134226212) has the molecular formula C63H120N3O2+ and a molecular weight of 951.67 g/mol. Its IUPAC name is trimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium.

Molecular Properties

Compound Nametrimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium
PubChem CID134226212
Molecular FormulaC63H120N3O2+
Molecular Weight951.67 g/mol
Exact Mass950.94
IUPAC Nametrimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCCC(C)C/C=C\CCCCC)C(=O)C(CCCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C63H119N3O2/c1-8-11-14-17-20-22-24-26-28-30-32-34-36-39-44-50-57-65(58-51-45-40-38-42-47-54-60(4)53-46-41-19-16-13-10-3)63(68)61(55-49-52-59-66(5,6)7)64-62(67)56-48-43-37-35-33-31-29-27-25-23-21-18-15-12-9-2/h20,22,26-29,41,46,60-61H,8-19,21,23-25,30-40,42-45,47-59H2,1-7H3/p+1/b22-20-,28-26-,29-27-,46-41-
InChIKeyBAHVXQWCRAULMD-DLTLZUMQSA-O
XLogP18.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds52
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.67
LogP ≤ 518.92
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium?
The IUPAC name of trimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium (CID 134226212) is trimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium.
What is the SMILES notation for trimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium?
The canonical SMILES for trimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCCC(C)C/C=C\CCCCC)C(=O)C(CCCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of trimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium?
The InChIKey is BAHVXQWCRAULMD-DLTLZUMQSA-O. The full InChI is InChI=1S/C63H119N3O2/c1-8-11-14-17-20-22-24-26-28-30-32-34-36-39-44-50-57-65(58-51-45-40-38-42-47-54-60(4)53-46-41-19-16-13-10-3)63(68)61(55-49-52-59-66(5,6)7)64-62(67)56-48-43-37-35-33-31-29-27-25-23-21-18-15-12-9-2/h20,22,26-29,41,46,60-61H,8-19,21,23-25,30-40,42-45,47-59H2,1-7H3/p+1/b22-20-,28-26-,29-27-,46-41-.
What are the key properties of trimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium?
trimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium has a molecular weight of 951.67 g/mol, XLogP of 18.92, 52 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium is sourced from PubChem (CID 134226212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).