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

C51H93N3 — CID 144513991

IUPACbutane;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
SMILESC.C=C(C)C/N=C(\C)C1CCC1.C=C/C=C(\CCC)C(=C)NCCCNC(=C)C1=CC(C)=C(C)CC1.CC.CC1=CC=CCC1C.CCCC.CCCC
InChIInChI=1S/C22H34N2.C10H17N.C8H12.2C4H10.C2H6.CH4/c1-7-10-21(11-8-2)19(5)23-14-9-15-24-20(6)22-13-12-17(3)18(4)16-22;1-8(2)7-11-9(3)10-5-4-6-10;1-7-5-3-4-6-8(7)2;2*1-3-4-2;1-2;/h7,10,16,23-24H,1,5-6,8-9,11-15H2,2-4H3;10H,1,4-7H2,2-3H3;3-5,8H,6H2,1-2H3;2*3-4H2,1-2H3;1-2H3;1H4/b21-10+;11-9+;;;;;
InChIKeyJDOIGUMKGSSBIK-OQRLEKMYSA-N
MW748.33 g/mol
LogP16.18
Rot. Bonds16

About 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

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 (PubChem CID 144513991) has the molecular formula C51H93N3 and a molecular weight of 748.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutane;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
PubChem CID144513991
Molecular FormulaC51H93N3
Molecular Weight748.33 g/mol
Exact Mass747.74
IUPAC Namebutane;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
SMILESC.C=C(C)C/N=C(\C)C1CCC1.C=C/C=C(\CCC)C(=C)NCCCNC(=C)C1=CC(C)=C(C)CC1.CC.CC1=CC=CCC1C.CCCC.CCCC
InChIInChI=1S/C22H34N2.C10H17N.C8H12.2C4H10.C2H6.CH4/c1-7-10-21(11-8-2)19(5)23-14-9-15-24-20(6)22-13-12-17(3)18(4)16-22;1-8(2)7-11-9(3)10-5-4-6-10;1-7-5-3-4-6-8(7)2;2*1-3-4-2;1-2;/h7,10,16,23-24H,1,5-6,8-9,11-15H2,2-4H3;10H,1,4-7H2,2-3H3;3-5,8H,6H2,1-2H3;2*3-4H2,1-2H3;1-2H3;1H4/b21-10+;11-9+;;;;;
InChIKeyJDOIGUMKGSSBIK-OQRLEKMYSA-N
XLogP16.18
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.33
LogP ≤ 516.18
H-Bond Donors ≤ 52
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 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 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'-[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
(3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine
CID 130458657
(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
3-[[6-(cyclobutylmethyl)-1,5-dimethyl-2H-pyridin-3-yl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine
CID 137247920
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;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
4-[(4-amino-3-ethyl-6-methylcyclohexa-2,4-dien-1-ylidene)amino]-7-methyl-3-N-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta-3,6-diene-1,3-diamine
CID 163561023
N-[2-[(4E,6Z)-2-(cyclohexylamino)-3-methylideneocta-1,4,6-trien-4-yl]iminopropyl]-3-methylcyclohexan-1-amine
CID 167178987
3-butan-2-ylazetidine;4-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 168937049
2-[(1Z)-2-(butan-2-ylideneamino)buta-1,3-dienyl]-N-propylcyclohexen-1-amine
CID 169902823

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=C(C)C/N=C(\C)C1CCC1.C=C/C=C(\CCC)C(=C)NCCCNC(=C)C1=CC(C)=C(C)CC1.CC.CC1=CC=CCC1C.CCCC.CCCC.
What is the InChIKey of 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?
The InChIKey is JDOIGUMKGSSBIK-OQRLEKMYSA-N. The full InChI is InChI=1S/C22H34N2.C10H17N.C8H12.2C4H10.C2H6.CH4/c1-7-10-21(11-8-2)19(5)23-14-9-15-24-20(6)22-13-12-17(3)18(4)16-22;1-8(2)7-11-9(3)10-5-4-6-10;1-7-5-3-4-6-8(7)2;2*1-3-4-2;1-2;/h7,10,16,23-24H,1,5-6,8-9,11-15H2,2-4H3;10H,1,4-7H2,2-3H3;3-5,8H,6H2,1-2H3;2*3-4H2,1-2H3;1-2H3;1H4/b21-10+;11-9+;;;;;.
What are the key properties of 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?
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 has a molecular weight of 748.33 g/mol, XLogP of 16.18, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144513991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).