(5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane

C38H52N2 — CID 143721791

IUPAC(5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane
SMILESC=C=C(C)C(/N=C(\C)CC1=CC(=C)CN=C1)=C(C)\C=C/C=C\C.C=c1c(C(C)CC)ccc/c1=C/C=C\C.CC
InChIInChI=1S/C21H26N2.C15H20.C2H6/c1-7-9-10-11-18(5)21(17(4)8-2)23-19(6)13-20-12-16(3)14-22-15-20;1-5-7-9-14-10-8-11-15(13(14)4)12(3)6-2;1-2/h7,9-12,15H,2-3,13-14H2,1,4-6H3;5,7-12H,4,6H2,1-3H3;1-2H3/b9-7-,11-10-,21-18+,23-19+;7-5-,14-9-;
InChIKeyCUHZRVHJBDEPDY-ZSSNGPETSA-N
MW536.85 g/mol
LogP9.54
Rot. Bonds9

About (5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane

(5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane (PubChem CID 143721791) has the molecular formula C38H52N2 and a molecular weight of 536.85 g/mol. Its IUPAC name is (5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane.

Molecular Properties

Compound Name(5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane
PubChem CID143721791
Molecular FormulaC38H52N2
Molecular Weight536.85 g/mol
Exact Mass536.41
IUPAC Name(5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane
SMILESC=C=C(C)C(/N=C(\C)CC1=CC(=C)CN=C1)=C(C)\C=C/C=C\C.C=c1c(C(C)CC)ccc/c1=C/C=C\C.CC
InChIInChI=1S/C21H26N2.C15H20.C2H6/c1-7-9-10-11-18(5)21(17(4)8-2)23-19(6)13-20-12-16(3)14-22-15-20;1-5-7-9-14-10-8-11-15(13(14)4)12(3)6-2;1-2/h7,9-12,15H,2-3,13-14H2,1,4-6H3;5,7-12H,4,6H2,1-3H3;1-2H3/b9-7-,11-10-,21-18+,23-19+;7-5-,14-9-;
InChIKeyCUHZRVHJBDEPDY-ZSSNGPETSA-N
XLogP9.54
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.85
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane with MolForge

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Related Compounds

4-ethyl-N-(6-ethyl-4,5-dimethyl-2H-azepin-2-yl)-6-methylcyclohex-2-en-1-imine
CID 91016536
5-Methyl-8-propan-2-yl-6,7-dihydroquinoline
CID 122596984
N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine
CID 123899882
N-(4-ethyl-2-methylcyclohexa-1,5-dien-1-yl)butan-1-imine
CID 124013525
2,4-dimethyl-N-[(2Z,4Z)-3-(prop-1-en-2-yliminomethyl)hepta-2,4-dien-4-yl]dec-1-en-3-imine
CID 126660744
N-[(2Z,4E)-5-(3-methyl-3,4-dihydropyridin-2-yl)hexa-2,4-dien-2-yl]methanimine
CID 126746594
5-Methyl-3,4,5,6-tetrahydroquinoline
CID 132094445
(E)-3-cyclohexa-1,3-dien-1-yl-1-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-1,5-dien-1-yl]-N-[(3Z,5E)-6-[(1Z,3Z,5Z,7Z,9E)-8-[(3Z)-hexa-1,3,5-trien-2-yl]-9-pentylidenecyclodeca-1,3,5,7-tetraen-1-yl]octa-3,5-dienyl]but-2-en-1-imine
CID 132124313
N-[(Z)-2-methylbut-1-enyl]-1-(2-pent-2-enyl-2,3-dihydronaphthalen-1-yl)propan-1-imine
CID 132192244
3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine
CID 137435393
(2E,3Z)-3-(3-ethylhexylidene)-2-prop-2-enylidenepyridine
CID 137505173
6-[5-[(10Z)-4-ethylcycloundeca-2,10-dien-1-yl]hexa-1,5-dien-2-yl]-5-methyl-3,4-dihydropyridine
CID 139563387

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane?
The IUPAC name of (5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane (CID 143721791) is (5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane.
What is the SMILES notation for (5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane?
The canonical SMILES for (5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane is C=C=C(C)C(/N=C(\C)CC1=CC(=C)CN=C1)=C(C)\C=C/C=C\C.C=c1c(C(C)CC)ccc/c1=C/C=C\C.CC.
What is the InChIKey of (5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane?
The InChIKey is CUHZRVHJBDEPDY-ZSSNGPETSA-N. The full InChI is InChI=1S/C21H26N2.C15H20.C2H6/c1-7-9-10-11-18(5)21(17(4)8-2)23-19(6)13-20-12-16(3)14-22-15-20;1-5-7-9-14-10-8-11-15(13(14)4)12(3)6-2;1-2/h7,9-12,15H,2-3,13-14H2,1,4-6H3;5,7-12H,4,6H2,1-3H3;1-2H3/b9-7-,11-10-,21-18+,23-19+;7-5-,14-9-;.
What are the key properties of (5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane?
(5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane has a molecular weight of 536.85 g/mol, XLogP of 9.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-butan-2-yl-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene;N-[(4E,6Z,8Z)-3,5-dimethyldeca-1,2,4,6,8-pentaen-4-yl]-1-(3-methylidene-2H-pyridin-5-yl)propan-2-imine;ethane is sourced from PubChem (CID 143721791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).