[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

C52H103N2O2+ — CID 162444084

IUPAC[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
SMILESC=CCCCCCCCC1CC(CCCCCC)C(C/C=C/CCCCC)=CC1CCCCCCCC(=C)CCC([NH3+])O.CC(C)C.CCCC(O)NC(C)C
InChIInChI=1S/C41H75NO.C7H17NO.C4H10/c1-5-8-11-14-16-20-25-30-39-34-37(28-23-13-10-7-3)38(29-24-19-15-12-9-6-2)35-40(39)31-26-21-17-18-22-27-36(4)32-33-41(42)43;1-4-5-7(9)8-6(2)3;1-4(2)3/h5,19,24,35,37,39-41,43H,1,4,6-18,20-23,25-34,42H2,2-3H3;6-9H,4-5H2,1-3H3;4H,1-3H3/p+1/b24-19+;;
InChIKeyXCVSREFEMJCCJZ-YCQUHOTGSA-O
MW788.41 g/mol
LogP14.97
Rot. Bonds34

About [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

[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 (PubChem CID 162444084) has the molecular formula C52H103N2O2+ and a molecular weight of 788.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162444084
Molecular FormulaC52H103N2O2+
Molecular Weight788.41 g/mol
Exact Mass787.80
IUPAC Name[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
SMILESC=CCCCCCCCC1CC(CCCCCC)C(C/C=C/CCCCC)=CC1CCCCCCCC(=C)CCC([NH3+])O.CC(C)C.CCCC(O)NC(C)C
InChIInChI=1S/C41H75NO.C7H17NO.C4H10/c1-5-8-11-14-16-20-25-30-39-34-37(28-23-13-10-7-3)38(29-24-19-15-12-9-6-2)35-40(39)31-26-21-17-18-22-27-36(4)32-33-41(42)43;1-4-5-7(9)8-6(2)3;1-4(2)3/h5,19,24,35,37,39-41,43H,1,4,6-18,20-23,25-34,42H2,2-3H3;6-9H,4-5H2,1-3H3;4H,1-3H3/p+1/b24-19+;;
InChIKeyXCVSREFEMJCCJZ-YCQUHOTGSA-O
XLogP14.97
TPSA80.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.41
LogP ≤ 514.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

Analyze [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 with MolForge

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Related Compounds

2-[[2-(Hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol
CID 54274440
3-Ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol
CID 57269663
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
1-[[(3R)-2,4-dimethylpent-1-en-3-yl]amino]-2-(4-ethylcyclohexen-1-yl)ethanol
CID 68097861
(2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol
CID 70235430
1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol
CID 70886588
5-Amino-1-[[4-(3,5-dimethylcyclohexyl)cyclohexa-2,4-dien-1-yl]amino]pentan-1-ol
CID 70974518
(Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol
CID 87113579
[(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium
CID 87687484

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CCCCCCCCC1CC(CCCCCC)C(C/C=C/CCCCC)=CC1CCCCCCCC(=C)CCC([NH3+])O.CC(C)C.CCCC(O)NC(C)C.
What is the InChIKey of [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?
The InChIKey is XCVSREFEMJCCJZ-YCQUHOTGSA-O. The full InChI is InChI=1S/C41H75NO.C7H17NO.C4H10/c1-5-8-11-14-16-20-25-30-39-34-37(28-23-13-10-7-3)38(29-24-19-15-12-9-6-2)35-40(39)31-26-21-17-18-22-27-36(4)32-33-41(42)43;1-4-5-7(9)8-6(2)3;1-4(2)3/h5,19,24,35,37,39-41,43H,1,4,6-18,20-23,25-34,42H2,2-3H3;6-9H,4-5H2,1-3H3;4H,1-3H3/p+1/b24-19+;;.
What are the key properties of [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?
[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 has a molecular weight of 788.41 g/mol, XLogP of 14.97, 34 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162444084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).