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

C42H84N3O2+ — CID 58581943

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

3-[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octoxyamino]propyl-trimethylazanium (PubChem CID 58581943) 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]octoxyamino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octoxyamino]propyl-trimethylazanium
• PubChem CID: 58581943
• 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]octoxyamino]propyl-trimethylazanium
• SMILES: CCCCCCC1C=CC(CCCCCCCCONCCC[N+](C)(C)C)C(/C=C\CCCCCCCC(N)O)C1CCCCCC
• InChI: InChI=1S/C42H84N3O2/c1-6-8-10-21-28-38-33-34-39(29-22-17-15-16-20-26-37-47-44-35-27-36-45(3,4)5)41(40(38)30-23-11-9-7-2)31-24-18-13-12-14-19-25-32-42(43)46/h24,31,33-34,38-42,44,46H,6-23,25-30,32,35-37,43H2,1-5H3/q+1/b31-24-
• InChIKey: GDNGLSYJUPWNSY-QLTSDVKISA-N
• XLogP: 10.87
• TPSA: 67.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.15
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	3
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': 'Oxygen-nitrogen_single_bond', '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]octoxyamino]propyl-trimethylazanium?

The IUPAC name of 3-[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octoxyamino]propyl-trimethylazanium (CID 58581943) is 3-[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octoxyamino]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]octoxyamino]propyl-trimethylazanium?

The canonical SMILES for 3-[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octoxyamino]propyl-trimethylazanium is CCCCCCC1C=CC(CCCCCCCCONCCC[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]octoxyamino]propyl-trimethylazanium?

The InChIKey is GDNGLSYJUPWNSY-QLTSDVKISA-N. The full InChI is InChI=1S/C42H84N3O2/c1-6-8-10-21-28-38-33-34-39(29-22-17-15-16-20-26-37-47-44-35-27-36-45(3,4)5)41(40(38)30-23-11-9-7-2)31-24-18-13-12-14-19-25-32-42(43)46/h24,31,33-34,38-42,44,46H,6-23,25-30,32,35-37,43H2,1-5H3/q+1/b31-24-.

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

3-[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octoxyamino]propyl-trimethylazanium has a molecular weight of 663.15 g/mol, XLogP of 10.87, 33 rotatable bonds, 3 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]octoxyamino]propyl-trimethylazanium is sourced from PubChem (CID 58581943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).