acetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene

C62H107N3 — CID 143367125

IUPACacetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene
SMILESC#C.C=C(C)CC.C=C(CCCN(C)C)NC1C=CC(/C=C/C2=CCC(C)C=C2)=CC1.C=C/C=C\C(CCCCC)=C(C)C.C=CC(=N\C)/C(=C\C)/C=C/CCC.CC.CC.CCCC
InChIInChI=1S/C22H32N2.C13H22.C12H19N.C5H10.C4H10.2C2H6.C2H2/c1-18-7-9-20(10-8-18)11-12-21-13-15-22(16-14-21)23-19(2)6-5-17-24(3)4;1-5-7-9-11-13(12(3)4)10-8-6-2;1-5-8-9-10-11(6-2)12(7-3)13-4;1-4-5(2)3;1-3-4-2;3*1-2/h7,9-15,18,22-23H,2,5-6,8,16-17H2,1,3-4H3;6,8,10H,2,5,7,9,11H2,1,3-4H3;6-7,9-10H,3,5,8H2,1-2,4H3;2,4H2,1,3H3;3-4H2,1-2H3;2*1-2H3;1-2H/b12-11+;10-8-;10-9+,11-6-,13-12+;;;;;
InChIKeyZQACBEPFWUFFGJ-PIARFFNJSA-N
MW894.56 g/mol
LogP19.04
Rot. Bonds21

About acetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene

acetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene (PubChem CID 143367125) has the molecular formula C62H107N3 and a molecular weight of 894.56 g/mol. Its IUPAC name is acetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene.

Molecular Properties

Compound Nameacetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene
PubChem CID143367125
Molecular FormulaC62H107N3
Molecular Weight894.56 g/mol
Exact Mass893.85
IUPAC Nameacetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene
SMILESC#C.C=C(C)CC.C=C(CCCN(C)C)NC1C=CC(/C=C/C2=CCC(C)C=C2)=CC1.C=C/C=C\C(CCCCC)=C(C)C.C=CC(=N\C)/C(=C\C)/C=C/CCC.CC.CC.CCCC
InChIInChI=1S/C22H32N2.C13H22.C12H19N.C5H10.C4H10.2C2H6.C2H2/c1-18-7-9-20(10-8-18)11-12-21-13-15-22(16-14-21)23-19(2)6-5-17-24(3)4;1-5-7-9-11-13(12(3)4)10-8-6-2;1-5-8-9-10-11(6-2)12(7-3)13-4;1-4-5(2)3;1-3-4-2;3*1-2/h7,9-15,18,22-23H,2,5-6,8,16-17H2,1,3-4H3;6,8,10H,2,5,7,9,11H2,1,3-4H3;6-7,9-10H,3,5,8H2,1-2,4H3;2,4H2,1,3H3;3-4H2,1-2H3;2*1-2H3;1-2H/b12-11+;10-8-;10-9+,11-6-,13-12+;;;;;
InChIKeyZQACBEPFWUFFGJ-PIARFFNJSA-N
XLogP19.04
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.56
LogP ≤ 519.04
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene with MolForge

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Related Compounds

(2Z,4Z)-5-cyclohex-2-en-1-yl-1-N-[5-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-1,4-diamine
CID 89531193
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
N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine
CID 123314455
(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
2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole
CID 139419064
(3Z)-N-[1-(6-butyl-3-methyl-2,3-dihydropyridin-4-yl)ethenyl]-3-[(E)-2-(cyclobuten-1-yl)but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;ethane;molecular hydrogen;propane
CID 142583749
acetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene
CID 143342743
(Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine
CID 143344580
(3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane
CID 143345758
4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane
CID 143463837
butane;1-cyclobutyl-N-(2-methylprop-2-enyl)ethanimine;1,6-dimethylcyclohexa-1,3-diene;N-[1-(3,4-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-N'-[(3E)-3-propylhexa-1,3,5-trien-2-yl]propane-1,3-diamine;ethane;methane
CID 144513991
N-tert-butyl-3-[(2Z,5Z)-4-methylidenehepta-2,5-dien-3-yl]iminoocta-1,7-dien-4-amine;ethane;ethene;N-methylpentan-2-amine;prop-1-ene
CID 145351062

Frequently Asked Questions

What is the IUPAC name of acetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene?
The IUPAC name of acetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene (CID 143367125) is acetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene.
What is the SMILES notation for acetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene?
The canonical SMILES for acetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene is C#C.C=C(C)CC.C=C(CCCN(C)C)NC1C=CC(/C=C/C2=CCC(C)C=C2)=CC1.C=C/C=C\C(CCCCC)=C(C)C.C=CC(=N\C)/C(=C\C)/C=C/CCC.CC.CC.CCCC.
What is the InChIKey of acetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene?
The InChIKey is ZQACBEPFWUFFGJ-PIARFFNJSA-N. The full InChI is InChI=1S/C22H32N2.C13H22.C12H19N.C5H10.C4H10.2C2H6.C2H2/c1-18-7-9-20(10-8-18)11-12-21-13-15-22(16-14-21)23-19(2)6-5-17-24(3)4;1-5-7-9-11-13(12(3)4)10-8-6-2;1-5-8-9-10-11(6-2)12(7-3)13-4;1-4-5(2)3;1-3-4-2;3*1-2/h7,9-15,18,22-23H,2,5-6,8,16-17H2,1,3-4H3;6,8,10H,2,5,7,9,11H2,1,3-4H3;6-7,9-10H,3,5,8H2,1-2,4H3;2,4H2,1,3H3;3-4H2,1-2H3;2*1-2H3;1-2H/b12-11+;10-8-;10-9+,11-6-,13-12+;;;;;.
What are the key properties of acetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene?
acetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene has a molecular weight of 894.56 g/mol, XLogP of 19.04, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;butane;1-N,1-N-dimethyl-4-N-[4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl]pent-4-ene-1,4-diamine;ethane;(4Z,5E)-4-ethylidene-N-methylnona-1,5-dien-3-imine;2-methylbut-1-ene;(3Z)-5-propan-2-ylidenedeca-1,3-diene is sourced from PubChem (CID 143367125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).