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

C39H75N3 — CID 142354964

IUPACethane;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
SMILESC=C.C=C(C(/C=C\C)CC)N1CCC(C(=C/C)/C(=C/C)C(/C)=N\CNCCCC)CC1.CC.CC.CC1CCCCC1
InChIInChI=1S/C26H45N3.C7H14.2C2H6.C2H4/c1-8-13-17-27-20-28-21(6)25(11-4)26(12-5)24-15-18-29(19-16-24)22(7)23(10-3)14-9-2;1-7-5-3-2-4-6-7;3*1-2/h9,11-12,14,23-24,27H,7-8,10,13,15-20H2,1-6H3;7H,2-6H2,1H3;2*1-2H3;1-2H2/b14-9-,25-11+,26-12-,28-21-;;;;
InChIKeyFUHWEPJTGCJHPX-VMBQPRSHSA-N
MW586.05 g/mol
LogP11.96
Rot. Bonds12

About 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

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 (PubChem CID 142354964) has the molecular formula C39H75N3 and a molecular weight of 586.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID142354964
Molecular FormulaC39H75N3
Molecular Weight586.05 g/mol
Exact Mass585.60
IUPAC Nameethane;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
SMILESC=C.C=C(C(/C=C\C)CC)N1CCC(C(=C/C)/C(=C/C)C(/C)=N\CNCCCC)CC1.CC.CC.CC1CCCCC1
InChIInChI=1S/C26H45N3.C7H14.2C2H6.C2H4/c1-8-13-17-27-20-28-21(6)25(11-4)26(12-5)24-15-18-29(19-16-24)22(7)23(10-3)14-9-2;1-7-5-3-2-4-6-7;3*1-2/h9,11-12,14,23-24,27H,7-8,10,13,15-20H2,1-6H3;7H,2-6H2,1H3;2*1-2H3;1-2H2/b14-9-,25-11+,26-12-,28-21-;;;;
InChIKeyFUHWEPJTGCJHPX-VMBQPRSHSA-N
XLogP11.96
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.05
LogP ≤ 511.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

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
N-[(1R)-4-[(1R)-cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-[(4S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl]-3-[4-[(2R)-6-[(1R)-4-[(1R)-cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-amine
CID 89546315
(E)-5-cyclohexyl-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-1-ylpent-2-ene-1,4-diimine
CID 134379596
9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine
CID 138718125
N-[(E)-(5-cyclohexyl-3-propan-2-ylidene-1H-pyrrol-2-ylidene)-piperidin-1-ylmethyl]propan-2-imine;hydrochloride
CID 141961206
ethane;ethene;1-[(Z)-[(Z,3Z)-3-ethylidene-4-(1-ethylpiperidin-4-yl)hex-4-en-2-ylidene]amino]-N-methylmethanamine;methylcyclohexane
CID 142354925
(3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine;ethane
CID 142407458
(4Z,5E)-N-(1-cyclopentylethenyl)-5-ethylidene-4-[(3E)-2-methylidene-3-[(Z)-1-[(1-propan-2-ylpiperidin-4-yl)amino]prop-1-enyl]iminopent-4-enylidene]pyridin-2-amine
CID 142583904
ethane;N-[(4-ethylpiperidin-1-yl)methyl]-N-methyl-3-methylidene-4-[(1E,7Z)-2,6,9-trimethyl-4-[(1Z,3E)-penta-1,3-dienyl]cyclodeca-1,7-dien-1-yl]iminopentan-1-amine;hexa-1,5-diene
CID 143336771
(3E,5Z,8Z)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-methyl-8-piperidin-4-yl-2,7-dihydro-1H-1,3-diazonine
CID 143396204
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
2-(4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)ethanamine;(2Z,4Z)-3-methylhexa-2,4-diene
CID 144190313

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C.C=C(C(/C=C\C)CC)N1CCC(C(=C/C)/C(=C/C)C(/C)=N\CNCCCC)CC1.CC.CC.CC1CCCCC1.
What is the InChIKey of 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?
The InChIKey is FUHWEPJTGCJHPX-VMBQPRSHSA-N. The full InChI is InChI=1S/C26H45N3.C7H14.2C2H6.C2H4/c1-8-13-17-27-20-28-21(6)25(11-4)26(12-5)24-15-18-29(19-16-24)22(7)23(10-3)14-9-2;1-7-5-3-2-4-6-7;3*1-2/h9,11-12,14,23-24,27H,7-8,10,13,15-20H2,1-6H3;7H,2-6H2,1H3;2*1-2H3;1-2H2/b14-9-,25-11+,26-12-,28-21-;;;;.
What are the key properties of 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?
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 has a molecular weight of 586.05 g/mol, XLogP of 11.96, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142354964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).