3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium

C48H96N4O2+2 — CID 58823254

IUPAC3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium
SMILESCCCCCCC1C=CC(CCCCCCCC(O)NCCC[N+](C)(C)C)C(/C=C2/CCCCCCC2CONCCC[N+](C)(C)C)C1CCCCCC
InChIInChI=1S/C48H96N4O2/c1-9-11-13-20-28-42-34-35-43(29-21-16-15-17-25-33-48(53)49-36-26-38-51(3,4)5)47(46(42)32-24-14-12-10-2)40-44-30-22-18-19-23-31-45(44)41-54-50-37-27-39-52(6,7)8/h34-35,40,42-43,45-50,53H,9-33,36-39,41H2,1-8H3/q+2/b44-40-
InChIKeyAAXCABBTWKYSCK-ZJWNILRBSA-N
MW761.32 g/mol
LogP11.21
Rot. Bonds31

About 3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium

3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium (PubChem CID 58823254) has the molecular formula C48H96N4O2+2 and a molecular weight of 761.32 g/mol. Its IUPAC name is 3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium
PubChem CID58823254
Molecular FormulaC48H96N4O2+2
Molecular Weight761.32 g/mol
Exact Mass760.75
IUPAC Name3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium
SMILESCCCCCCC1C=CC(CCCCCCCC(O)NCCC[N+](C)(C)C)C(/C=C2/CCCCCCC2CONCCC[N+](C)(C)C)C1CCCCCC
InChIInChI=1S/C48H96N4O2/c1-9-11-13-20-28-42-34-35-43(29-21-16-15-17-25-33-48(53)49-36-26-38-51(3,4)5)47(46(42)32-24-14-12-10-2)40-44-30-22-18-19-23-31-45(44)41-54-50-37-27-39-52(6,7)8/h34-35,40,42-43,45-50,53H,9-33,36-39,41H2,1-8H3/q+2/b44-40-
InChIKeyAAXCABBTWKYSCK-ZJWNILRBSA-N
XLogP11.21
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.32
LogP ≤ 511.21
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-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium with MolForge

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Related Compounds

3-[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octoxyamino]propyl-trimethylazanium
CID 58581943
3-[8-[2-[(Z)-10-amino-10-hydroxydec-1-enyl]-3,4-dihexylcyclohexyl]octoxyamino]propyl-trimethylazanium
CID 58581945
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
[11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-1-hydroxy-4-methylideneundecyl]azanium;2-methylpropane;1-(propan-2-ylamino)butan-1-ol
CID 162444084
1-(3,6-dimethylcyclohex-2-en-1-yl)-1-hydroxy-N-methylmethanamine oxide
CID 163446773

Frequently Asked Questions

What is the IUPAC name of 3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium?
The IUPAC name of 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) is 3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium?
The canonical SMILES for 3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium is CCCCCCC1C=CC(CCCCCCCC(O)NCCC[N+](C)(C)C)C(/C=C2/CCCCCCC2CONCCC[N+](C)(C)C)C1CCCCCC.
What is the InChIKey of 3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium?
The InChIKey is AAXCABBTWKYSCK-ZJWNILRBSA-N. The full InChI is InChI=1S/C48H96N4O2/c1-9-11-13-20-28-42-34-35-43(29-21-16-15-17-25-33-48(53)49-36-26-38-51(3,4)5)47(46(42)32-24-14-12-10-2)40-44-30-22-18-19-23-31-45(44)41-54-50-37-27-39-52(6,7)8/h34-35,40,42-43,45-50,53H,9-33,36-39,41H2,1-8H3/q+2/b44-40-.
What are the key properties of 3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium?
3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium has a molecular weight of 761.32 g/mol, XLogP of 11.21, 31 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2Z)-2-[[5,6-dihexyl-2-[8-hydroxy-8-[3-(trimethylazaniumyl)propylamino]octyl]cyclohex-3-en-1-yl]methylidene]cyclooctyl]methoxyamino]propyl-trimethylazanium is sourced from PubChem (CID 58823254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).