3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium

C42H86N3O2+ — CID 58581945

IUPAC3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium
SMILESCCCCCCC1CCC(CCCCCCCCONCCC[N+](C)(C)C)C(/C=C\CCCCCCCC(N)O)C1CCCCCC
InChIInChI=1S/C42H86N3O2/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/h24,31,38-42,44,46H,6-23,25-30,32-37,43H2,1-5H3/q+1/b31-24-
InChIKeyZNQZZNSRKDFTFJ-QLTSDVKISA-N
MW665.17 g/mol
LogP11.10
Rot. Bonds33

About 3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium

3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium (PubChem CID 58581945) has the molecular formula C42H86N3O2+ and a molecular weight of 665.17 g/mol. Its IUPAC name is 3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium
PubChem CID58581945
Molecular FormulaC42H86N3O2+
Molecular Weight665.17 g/mol
Exact Mass664.67
IUPAC Name3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium
SMILESCCCCCCC1CCC(CCCCCCCCONCCC[N+](C)(C)C)C(/C=C\CCCCCCCC(N)O)C1CCCCCC
InChIInChI=1S/C42H86N3O2/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/h24,31,38-42,44,46H,6-23,25-30,32-37,43H2,1-5H3/q+1/b31-24-
InChIKeyZNQZZNSRKDFTFJ-QLTSDVKISA-N
XLogP11.10
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.17
LogP ≤ 511.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

O-[(E)-10-[2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine
CID 20713238
3-[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octoxyamino]propyl-trimethylazanium
CID 58581943
3-[[8-[(1R)-6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium
CID 58581946
3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium
CID 58823253
3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium
CID 58823254
O-[10-[2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine
CID 73700092
O-[10-[(2R)-2-[8-[3-(dimethylamino)propylamino]oxyoctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enyl]hydroxylamine
CID 90830459

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium?
The IUPAC name of 3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium (CID 58581945) is 3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium.
What is the SMILES notation for 3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium?
The canonical SMILES for 3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium is CCCCCCC1CCC(CCCCCCCCONCCC[N+](C)(C)C)C(/C=C\CCCCCCCC(N)O)C1CCCCCC.
What is the InChIKey of 3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium?
The InChIKey is ZNQZZNSRKDFTFJ-QLTSDVKISA-N. The full InChI is InChI=1S/C42H86N3O2/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/h24,31,38-42,44,46H,6-23,25-30,32-37,43H2,1-5H3/q+1/b31-24-.
What are the key properties of 3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium?
3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium has a molecular weight of 665.17 g/mol, XLogP of 11.10, 33 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium is sourced from PubChem (CID 58581945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).