ethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane

C35H61N3 — CID 143875885

IUPACethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane
SMILESC=c1ccc(C)c/c1=C1C(=C/N)\C(=N\C)CCN\1CCC(CCC)CCC.CC.CCCC1CCCCC1
InChIInChI=1S/C24H37N3.C9H18.C2H6/c1-6-8-20(9-7-2)12-14-27-15-13-23(26-5)22(17-25)24(27)21-16-18(3)10-11-19(21)4;1-2-6-9-7-4-3-5-8-9;1-2/h10-11,16-17,20H,4,6-9,12-15,25H2,1-3,5H3;9H,2-8H2,1H3;1-2H3/b22-17+,24-21+,26-23+;;
InChIKeyTXGYSIKRUSDKEP-RYAJPXHCSA-N
MW523.89 g/mol
LogP8.13
Rot. Bonds9

About ethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane

ethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane (PubChem CID 143875885) has the molecular formula C35H61N3 and a molecular weight of 523.89 g/mol. Its IUPAC name is ethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane.

Molecular Properties

Compound Nameethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane
PubChem CID143875885
Molecular FormulaC35H61N3
Molecular Weight523.89 g/mol
Exact Mass523.49
IUPAC Nameethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane
SMILESC=c1ccc(C)c/c1=C1C(=C/N)\C(=N\C)CCN\1CCC(CCC)CCC.CC.CCCC1CCCCC1
InChIInChI=1S/C24H37N3.C9H18.C2H6/c1-6-8-20(9-7-2)12-14-27-15-13-23(26-5)22(17-25)24(27)21-16-18(3)10-11-19(21)4;1-2-6-9-7-4-3-5-8-9;1-2/h10-11,16-17,20H,4,6-9,12-15,25H2,1-3,5H3;9H,2-8H2,1H3;1-2H3/b22-17+,24-21+,26-23+;;
InChIKeyTXGYSIKRUSDKEP-RYAJPXHCSA-N
XLogP8.13
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.89
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane with MolForge

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Related Compounds

(6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine
CID 153383279
1-Butyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine
CID 20328276
(E)-5-cyclohexyl-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-1-ylpent-2-ene-1,4-diimine
CID 134379596
(1Z,3Z,6Z,8E,14Z,16E)-14-ethenyl-N-[(Z)-4-methanimidoylhept-3-en-3-yl]-N,9-dimethyl-5-methylidene-4-(methylideneamino)-17-(1-methylpiperidin-4-yl)octadeca-1,3,6,8,14,16-hexaen-1-amine
CID 138498216
N-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine
CID 139419885
1-cyclopentyl-N-[[4-[[5-methylidene-3-piperidin-1-yl-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]methyl]cyclohexyl]methyl]ethenamine
CID 139420085
(6E)-6-ethylidene-5-[(4-methylcyclohexyl)methyl]-3-piperidin-1-yl-N-propylcyclohexa-2,4-dien-1-imine
CID 139420125
ethane;ethene;1-[(Z)-[(Z,3Z)-3-ethylidene-4-(1-ethylpiperidin-4-yl)hex-4-en-2-ylidene]amino]-N-methylmethanamine;methylcyclohexane
CID 142354925
ethane;ethene;N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine;methylcyclohexane
CID 142354964
(3Z)-3-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-(1-methylpiperidin-4-yl)-5-pent-1-en-2-yl-4H-pyridin-2-amine
CID 142860140
1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine
CID 143721935
(6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane
CID 153383278

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane?
The IUPAC name of ethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane (CID 143875885) is ethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane.
What is the SMILES notation for ethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane?
The canonical SMILES for ethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane is C=c1ccc(C)c/c1=C1C(=C/N)\C(=N\C)CCN\1CCC(CCC)CCC.CC.CCCC1CCCCC1.
What is the InChIKey of ethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane?
The InChIKey is TXGYSIKRUSDKEP-RYAJPXHCSA-N. The full InChI is InChI=1S/C24H37N3.C9H18.C2H6/c1-6-8-20(9-7-2)12-14-27-15-13-23(26-5)22(17-25)24(27)21-16-18(3)10-11-19(21)4;1-2-6-9-7-4-3-5-8-9;1-2/h10-11,16-17,20H,4,6-9,12-15,25H2,1-3,5H3;9H,2-8H2,1H3;1-2H3/b22-17+,24-21+,26-23+;;.
What are the key properties of ethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane?
ethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane has a molecular weight of 523.89 g/mol, XLogP of 8.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-[(2E)-4-methylimino-2-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(3-propylhexyl)piperidin-3-ylidene]methanamine;propylcyclohexane is sourced from PubChem (CID 143875885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).