3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium

C42H84N3O2+ — CID 58823253

About 3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium

3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium (PubChem CID 58823253) has the molecular formula C42H84N3O2+ and a molecular weight of 663.15 g/mol. Its IUPAC name is 3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium
• PubChem CID: 58823253
• Molecular Formula: C42H84N3O2+
• Molecular Weight: 663.15 g/mol
• Exact Mass: 662.66
• IUPAC Name: 3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium
• SMILES: CCCCCCC1C=CC(CCCCCCCC(O)NCCC[N+](C)(C)C)C(/C=C\CCCCCCCC(N)O)C1CCCCCC
• InChI: InChI=1S/C42H84N3O2/c1-6-8-10-20-27-37-33-34-38(28-21-16-15-19-25-32-42(47)44-35-26-36-45(3,4)5)40(39(37)29-22-11-9-7-2)30-23-17-13-12-14-18-24-31-41(43)46/h23,30,33-34,37-42,44,46-47H,6-22,24-29,31-32,35-36,43H2,1-5H3/q+1/b30-23-
• InChIKey: XVHQASWGDVKKDP-WMMMYUQOSA-N
• XLogP: 10.26
• TPSA: 78.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.15
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium?

The IUPAC name of 3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium (CID 58823253) is 3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium.

What is the SMILES notation for 3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium?

The canonical SMILES for 3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium is CCCCCCC1C=CC(CCCCCCCC(O)NCCC[N+](C)(C)C)C(/C=C\CCCCCCCC(N)O)C1CCCCCC.

What is the InChIKey of 3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium?

The InChIKey is XVHQASWGDVKKDP-WMMMYUQOSA-N. The full InChI is InChI=1S/C42H84N3O2/c1-6-8-10-20-27-37-33-34-38(28-21-16-15-19-25-32-42(47)44-35-26-36-45(3,4)5)40(39(37)29-22-11-9-7-2)30-23-17-13-12-14-18-24-31-41(43)46/h23,30,33-34,37-42,44,46-47H,6-22,24-29,31-32,35-36,43H2,1-5H3/q+1/b30-23-.

What are the key properties of 3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium?

3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium has a molecular weight of 663.15 g/mol, XLogP of 10.26, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 58823253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).