4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine

C28H54N2 — CID 143683651

IUPAC4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine
SMILESC=C(C)C(=C/C)/N=C/C.C=C/C=C\CCNC1CCC(CCCC)CC1.CC.CC
InChIInChI=1S/C16H29N.C8H13N.2C2H6/c1-3-5-7-8-14-17-16-12-10-15(11-13-16)9-6-4-2;1-5-8(7(3)4)9-6-2;2*1-2/h3,5,7,15-17H,1,4,6,8-14H2,2H3;5-6H,3H2,1-2,4H3;2*1-2H3/b7-5-;8-5-,9-6+;;
InChIKeyIXSPVHRJROSDRU-BXGLSHRESA-N
MW418.75 g/mol
LogP9.07
Rot. Bonds10

About 4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine

4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine (PubChem CID 143683651) has the molecular formula C28H54N2 and a molecular weight of 418.75 g/mol. Its IUPAC name is 4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine.

Molecular Properties

Compound Name4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine
PubChem CID143683651
Molecular FormulaC28H54N2
Molecular Weight418.75 g/mol
Exact Mass418.43
IUPAC Name4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine
SMILESC=C(C)C(=C/C)/N=C/C.C=C/C=C\CCNC1CCC(CCCC)CC1.CC.CC
InChIInChI=1S/C16H29N.C8H13N.2C2H6/c1-3-5-7-8-14-17-16-12-10-15(11-13-16)9-6-4-2;1-5-8(7(3)4)9-6-2;2*1-2/h3,5,7,15-17H,1,4,6,8-14H2,2H3;5-6H,3H2,1-2,4H3;2*1-2H3/b7-5-;8-5-,9-6+;;
InChIKeyIXSPVHRJROSDRU-BXGLSHRESA-N
XLogP9.07
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.75
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[[[(2Z,4E,7Z)-9-methyliminonona-2,4,7-trien-5-yl]amino]methyl]cyclohexan-1-amine
CID 89209337
3-(ethylideneamino)-N,7-dimethyl-4-methylidenecyclohept-2-en-1-amine
CID 89503466
(Z)-N-[5-[2-[4-(5-iminopentyl)cyclohex-3-en-1-yl]cyclobuten-1-yl]-3-[(Z)-prop-1-enyl]cyclopent-2-en-1-yl]hept-1-ene-1,7-diamine
CID 117907886
N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine
CID 123203138
(8Z,12Z,16Z,19E,21E)-11,15-dihexyl-N-methyl-23-pent-1-en-2-ylimino-10,14-bis[(1E,3E)-5-pent-1-en-2-yliminopenta-1,3-dienyl]tricosa-8,12,16,19,21-pentaen-7-amine
CID 126552058
N-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine
CID 126659973
N-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine
CID 129276651
(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine
CID 134187705
N-[(3Z,7Z)-6,9-dimethyldeca-3,7-dien-4-yl]-4-ethanimidoylcyclohexan-1-amine
CID 135234115
N-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine
CID 139317394
4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine
CID 139420006
4-ethyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]cyclohexan-1-amine
CID 139420160

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine?
The IUPAC name of 4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine (CID 143683651) is 4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine.
What is the SMILES notation for 4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine?
The canonical SMILES for 4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine is C=C(C)C(=C/C)/N=C/C.C=C/C=C\CCNC1CCC(CCCC)CC1.CC.CC.
What is the InChIKey of 4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine?
The InChIKey is IXSPVHRJROSDRU-BXGLSHRESA-N. The full InChI is InChI=1S/C16H29N.C8H13N.2C2H6/c1-3-5-7-8-14-17-16-12-10-15(11-13-16)9-6-4-2;1-5-8(7(3)4)9-6-2;2*1-2/h3,5,7,15-17H,1,4,6,8-14H2,2H3;5-6H,3H2,1-2,4H3;2*1-2H3/b7-5-;8-5-,9-6+;;.
What are the key properties of 4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine?
4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine has a molecular weight of 418.75 g/mol, XLogP of 9.07, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine is sourced from PubChem (CID 143683651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).