ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine

C23H38N4 — CID 143333571

IUPACethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine
SMILESC=C/C(=C\C=C/C)n1c(C(/C=C\C)=C/C=C\C)nnc1N(C)C.CC.CC
InChIInChI=1S/C19H26N4.2C2H6/c1-7-11-14-16(13-9-3)18-20-21-19(22(5)6)23(18)17(10-4)15-12-8-2;2*1-2/h7-15H,4H2,1-3,5-6H3;2*1-2H3/b11-7-,12-8-,13-9-,16-14+,17-15+;;
InChIKeyQZIQQKUMPJCGHU-YBSBGUCFSA-N
MW370.59 g/mol
LogP6.54
Rot. Bonds7

About ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine

ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine (PubChem CID 143333571) has the molecular formula C23H38N4 and a molecular weight of 370.59 g/mol. Its IUPAC name is ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Nameethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine
PubChem CID143333571
Molecular FormulaC23H38N4
Molecular Weight370.59 g/mol
Exact Mass370.31
IUPAC Nameethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine
SMILESC=C/C(=C\C=C/C)n1c(C(/C=C\C)=C/C=C\C)nnc1N(C)C.CC.CC
InChIInChI=1S/C19H26N4.2C2H6/c1-7-11-14-16(13-9-3)18-20-21-19(22(5)6)23(18)17(10-4)15-12-8-2;2*1-2/h7-15H,4H2,1-3,5-6H3;2*1-2H3/b11-7-,12-8-,13-9-,16-14+,17-15+;;
InChIKeyQZIQQKUMPJCGHU-YBSBGUCFSA-N
XLogP6.54
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.59
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine with MolForge

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Related Compounds

3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 90305220
CID 91107915
CID 91107915
4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride
CID 123843915
(Z,1E)-5-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]-1-cyclohexa-2,4-dien-1-ylidene-2-methylpent-2-en-3-amine
CID 139459227
(2E)-2-[(Z)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)pent-2-enylidene]-6-ethyl-3-methylidenepyridine;ethane
CID 142265862
3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole
CID 142902860
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-N,N-dimethyl-1,2,4-triazol-3-amine
CID 143333574
ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazole
CID 144409266
(3E)-3-[(5E,6E)-6-ethylidene-8-methyl-5-prop-2-enylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-methylhexa-3,5-dien-2-imine
CID 144548803
ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole
CID 144911748
3-(5,5-Dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane
CID 145096757
N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane
CID 166073404

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine?
The IUPAC name of ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine (CID 143333571) is ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine.
What is the SMILES notation for ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine?
The canonical SMILES for ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine is C=C/C(=C\C=C/C)n1c(C(/C=C\C)=C/C=C\C)nnc1N(C)C.CC.CC.
What is the InChIKey of ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine?
The InChIKey is QZIQQKUMPJCGHU-YBSBGUCFSA-N. The full InChI is InChI=1S/C19H26N4.2C2H6/c1-7-11-14-16(13-9-3)18-20-21-19(22(5)6)23(18)17(10-4)15-12-8-2;2*1-2/h7-15H,4H2,1-3,5-6H3;2*1-2H3/b11-7-,12-8-,13-9-,16-14+,17-15+;;.
What are the key properties of ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine?
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine has a molecular weight of 370.59 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 143333571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).