ethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane

C33H59N3 — CID 143683237

IUPACethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane
SMILESC=C/C(=C\C=C(C)C)CN(C(=C)C(=C/C)/N=C\C)C1CCC(N)CC1.CC.CCCC1CCCCC1
InChIInChI=1S/C22H35N3.C9H18.C2H6/c1-7-19(11-10-17(4)5)16-25(18(6)22(8-2)24-9-3)21-14-12-20(23)13-15-21;1-2-6-9-7-4-3-5-8-9;1-2/h7-11,20-21H,1,6,12-16,23H2,2-5H3;9H,2-8H2,1H3;1-2H3/b19-11+,22-8-,24-9-;;
InChIKeyJMXBVEYTWJXRPJ-FHDBYGLPSA-N
MW497.86 g/mol
LogP9.54
Rot. Bonds10

About ethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane

ethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane (PubChem CID 143683237) has the molecular formula C33H59N3 and a molecular weight of 497.86 g/mol. Its IUPAC name is ethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane.

Molecular Properties

Compound Nameethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane
PubChem CID143683237
Molecular FormulaC33H59N3
Molecular Weight497.86 g/mol
Exact Mass497.47
IUPAC Nameethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane
SMILESC=C/C(=C\C=C(C)C)CN(C(=C)C(=C/C)/N=C\C)C1CCC(N)CC1.CC.CCCC1CCCCC1
InChIInChI=1S/C22H35N3.C9H18.C2H6/c1-7-19(11-10-17(4)5)16-25(18(6)22(8-2)24-9-3)21-14-12-20(23)13-15-21;1-2-6-9-7-4-3-5-8-9;1-2/h7-11,20-21H,1,6,12-16,23H2,2-5H3;9H,2-8H2,1H3;1-2H3/b19-11+,22-8-,24-9-;;
InChIKeyJMXBVEYTWJXRPJ-FHDBYGLPSA-N
XLogP9.54
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.86
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane with MolForge

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Related Compounds

4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine
CID 139420006
4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine
CID 143683651
4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine
CID 143683238

Frequently Asked Questions

What is the IUPAC name of ethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane?
The IUPAC name of ethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane (CID 143683237) is ethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane.
What is the SMILES notation for ethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane?
The canonical SMILES for ethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane is C=C/C(=C\C=C(C)C)CN(C(=C)C(=C/C)/N=C\C)C1CCC(N)CC1.CC.CCCC1CCCCC1.
What is the InChIKey of ethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane?
The InChIKey is JMXBVEYTWJXRPJ-FHDBYGLPSA-N. The full InChI is InChI=1S/C22H35N3.C9H18.C2H6/c1-7-19(11-10-17(4)5)16-25(18(6)22(8-2)24-9-3)21-14-12-20(23)13-15-21;1-2-6-9-7-4-3-5-8-9;1-2/h7-11,20-21H,1,6,12-16,23H2,2-5H3;9H,2-8H2,1H3;1-2H3/b19-11+,22-8-,24-9-;;.
What are the key properties of ethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane?
ethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane has a molecular weight of 497.86 g/mol, XLogP of 9.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine;propylcyclohexane is sourced from PubChem (CID 143683237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).