ethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane

C42H86N2 — CID 142047009

IUPACethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane
SMILESC=C.C=CC1=C(CC)C/C(=C/C=C\C(=C)C(C)C)C/C1=N\C.CC.CC.CC.CCC.CCCCCCC.CCCCNC
InChIInChI=1S/C19H27N.C7H16.C5H13N.C3H8.3C2H6.C2H4/c1-7-17-12-16(11-9-10-15(5)14(3)4)13-19(20-6)18(17)8-2;1-3-5-7-6-4-2;1-3-4-5-6-2;1-3-2;4*1-2/h8-11,14H,2,5,7,12-13H2,1,3-4,6H3;3-7H2,1-2H3;6H,3-5H2,1-2H3;3H2,1-2H3;3*1-2H3;1-2H2/b10-9-,16-11-,20-19+;;;;;;;
InChIKeyFYNWFBBJHIBMQS-HGWIOXQYSA-N
MW619.16 g/mol
LogP14.72
Rot. Bonds12

About ethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane

ethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane (PubChem CID 142047009) has the molecular formula C42H86N2 and a molecular weight of 619.16 g/mol. Its IUPAC name is ethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane.

Molecular Properties

Compound Nameethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane
PubChem CID142047009
Molecular FormulaC42H86N2
Molecular Weight619.16 g/mol
Exact Mass618.68
IUPAC Nameethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane
SMILESC=C.C=CC1=C(CC)C/C(=C/C=C\C(=C)C(C)C)C/C1=N\C.CC.CC.CC.CCC.CCCCCCC.CCCCNC
InChIInChI=1S/C19H27N.C7H16.C5H13N.C3H8.3C2H6.C2H4/c1-7-17-12-16(11-9-10-15(5)14(3)4)13-19(20-6)18(17)8-2;1-3-5-7-6-4-2;1-3-4-5-6-2;1-3-2;4*1-2/h8-11,14H,2,5,7,12-13H2,1,3-4,6H3;3-7H2,1-2H3;6H,3-5H2,1-2H3;3H2,1-2H3;3*1-2H3;1-2H2/b10-9-,16-11-,20-19+;;;;;;;
InChIKeyFYNWFBBJHIBMQS-HGWIOXQYSA-N
XLogP14.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.16
LogP ≤ 514.72
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane with MolForge

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Related Compounds

N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine
CID 91045781
N,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine
CID 91514453
(4Z,7Z)-6-ethylimino-N,2-dimethyl-7-propan-2-ylnona-4,7-dien-1-amine
CID 123139515
5-ethyl-8-imino-N-methyl-2-(3-methylidenehexa-1,4-dienyl)non-3-ene-1,9-diamine
CID 123745497
(7Z,9E)-7-ethyl-6-methylidene-4-methylimino-N-propan-2-yldodeca-7,9-dien-3-amine
CID 130374413
(Z)-N-methyl-1-[5-methyl-6-[(Z)-5-(1,2,3,6-tetrahydropyridin-5-yl)pent-4-enyl]cyclohexa-1,5-dien-1-yl]but-2-en-1-imine
CID 139353322
N-[[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]methyl]-4-ethylcyclohexan-1-amine;ethane
CID 142230331
[2-[N-ethyl-C-[(4Z,6Z)-3-methylocta-4,6-dienyl]carbonimidoyl]cyclohexen-1-yl]methanamine
CID 143606113
(3E)-3-ethyl-2-imino-N-methylhexa-3,5-dien-1-amine;5-methylcyclohexa-1,3-diene
CID 145198925
(3Z,5Z)-3-(1-cyclopropylpropan-2-ylidene)-N-ethenylhepta-1,5-dien-4-imine;ethane;N-methylheptan-4-amine
CID 145242404
butane;(4E,6Z,8E,9E)-6-butyl-8-ethylidene-9-ethynyl-N,5,12-trimethyltrideca-4,6,9,11-tetraen-3-imine;ethane;ethene;N-methylpentan-1-amine
CID 153544816
2-imino-3-(6-methylhept-6-enyl)-5-methylidene-N-propylcyclohex-3-en-1-amine
CID 163746263

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane?
The IUPAC name of ethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane (CID 142047009) is ethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane.
What is the SMILES notation for ethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane?
The canonical SMILES for ethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane is C=C.C=CC1=C(CC)C/C(=C/C=C\C(=C)C(C)C)C/C1=N\C.CC.CC.CC.CCC.CCCCCCC.CCCCNC.
What is the InChIKey of ethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane?
The InChIKey is FYNWFBBJHIBMQS-HGWIOXQYSA-N. The full InChI is InChI=1S/C19H27N.C7H16.C5H13N.C3H8.3C2H6.C2H4/c1-7-17-12-16(11-9-10-15(5)14(3)4)13-19(20-6)18(17)8-2;1-3-5-7-6-4-2;1-3-4-5-6-2;1-3-2;4*1-2/h8-11,14H,2,5,7,12-13H2,1,3-4,6H3;3-7H2,1-2H3;6H,3-5H2,1-2H3;3H2,1-2H3;3*1-2H3;1-2H2/b10-9-,16-11-,20-19+;;;;;;;.
What are the key properties of ethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane?
ethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane has a molecular weight of 619.16 g/mol, XLogP of 14.72, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane is sourced from PubChem (CID 142047009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).