3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride

C₄₃H₈₅ClN₂O₄ — CID 131634730

About 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride

3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride (PubChem CID 131634730) has the molecular formula C₄₃H₈₅ClN₂O₄ and a molecular weight of 729.62 g/mol. Its IUPAC name is 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride.

Molecular Properties

• Compound Name: 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride
• PubChem CID: 131634730
• Molecular Formula: C₄₃H₈₅ClN₂O₄
• Molecular Weight: 729.62 g/mol
• Exact Mass: 728.62
• IUPAC Name: 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride
• SMILES: CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C.[Cl-]
• InChI: InChI=1S/C43H84N2O4.ClH/c1-6-7-8-27-33-41(46)34-28-23-19-15-16-20-24-29-35-42(47)44-36-31-37-45(4,5)39-43(48)49-38-30-25-21-17-13-11-9-10-12-14-18-22-26-32-40(2)3;/h23,28,40-41,46H,6-22,24-27,29-39H2,1-5H3;1H/b28-23-;/t41-;/m1./s1
• InChIKey: DRJFUYLCCFYMKL-RACWFFQVSA-N
• XLogP: 8.24
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.62
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride?

The IUPAC name of 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride (CID 131634730) is 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride.

What is the SMILES notation for 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride?

The canonical SMILES for 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C.[Cl-].

What is the InChIKey of 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride?

The InChIKey is DRJFUYLCCFYMKL-RACWFFQVSA-N. The full InChI is InChI=1S/C43H84N2O4.ClH/c1-6-7-8-27-33-41(46)34-28-23-19-15-16-20-24-29-35-42(47)44-36-31-37-45(4,5)39-43(48)49-38-30-25-21-17-13-11-9-10-12-14-18-22-26-32-40(2)3;/h23,28,40-41,46H,6-22,24-27,29-39H2,1-5H3;1H/b28-23-;/t41-;/m1./s1.

What are the key properties of 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride?

3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride has a molecular weight of 729.62 g/mol, XLogP of 8.24, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride is sourced from PubChem (CID 131634730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131634730 — identifiers, structure, computed properties (public domain)

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