2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide

C23H32N4O — CID 134310638

IUPAC2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide
SMILESCC(/C=C/C1=C(C(=O)N(C)C)CCCC1(C)C)=C\C=C\C(C)=C\c1ncn[nH]1
InChIInChI=1S/C23H32N4O/c1-17(9-7-10-18(2)15-21-24-16-25-26-21)12-13-20-19(22(28)27(5)6)11-8-14-23(20,3)4/h7,9-10,12-13,15-16H,8,11,14H2,1-6H3,(H,24,25,26)/b10-7+,13-12+,17-9+,18-15+
InChIKeyDDVHFTRNHHATHP-XNJDZTGNSA-N
MW380.54 g/mol
LogP4.86
Rot. Bonds6

About 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide

2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide (PubChem CID 134310638) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide
PubChem CID134310638
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide
SMILESCC(/C=C/C1=C(C(=O)N(C)C)CCCC1(C)C)=C\C=C\C(C)=C\c1ncn[nH]1
InChIInChI=1S/C23H32N4O/c1-17(9-7-10-18(2)15-21-24-16-25-26-21)12-13-20-19(22(28)27(5)6)11-8-14-23(20,3)4/h7,9-10,12-13,15-16H,8,11,14H2,1-6H3,(H,24,25,26)/b10-7+,13-12+,17-9+,18-15+
InChIKeyDDVHFTRNHHATHP-XNJDZTGNSA-N
XLogP4.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide with MolForge

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Related Compounds

5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]-1H-1,2,4-triazole
CID 134315194
5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid
CID 158319483
2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide
CID 134310636
5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2H-tetrazole
CID 6439750
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6436082
acetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 173003609
(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-2-one
CID 11048275
CID 173018096
CID 173018096
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide?
The IUPAC name of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide (CID 134310638) is 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide?
The canonical SMILES for 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide is CC(/C=C/C1=C(C(=O)N(C)C)CCCC1(C)C)=C\C=C\C(C)=C\c1ncn[nH]1.
What is the InChIKey of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide?
The InChIKey is DDVHFTRNHHATHP-XNJDZTGNSA-N. The full InChI is InChI=1S/C23H32N4O/c1-17(9-7-10-18(2)15-21-24-16-25-26-21)12-13-20-19(22(28)27(5)6)11-8-14-23(20,3)4/h7,9-10,12-13,15-16H,8,11,14H2,1-6H3,(H,24,25,26)/b10-7+,13-12+,17-9+,18-15+.
What are the key properties of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide?
2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide has a molecular weight of 380.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide is sourced from PubChem (CID 134310638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).