ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide

C31H41N3O — CID 123992239

IUPACethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide
SMILESCC.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccccc2)C(C)(C)CCC1n1ccnc1
InChIInChI=1S/C29H35N3O.C2H6/c1-22(10-9-11-23(2)20-28(33)31-25-12-7-6-8-13-25)14-15-26-24(3)27(16-17-29(26,4)5)32-19-18-30-21-32;1-2/h6-15,18-21,27H,16-17H2,1-5H3,(H,31,33);1-2H3/b11-9+,15-14+,22-10+,23-20+;
InChIKeySFKALAWBEZALBA-FNSSIBJASA-N
MW471.69 g/mol
LogP8.23
Rot. Bonds7

About ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide

ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide (PubChem CID 123992239) has the molecular formula C31H41N3O and a molecular weight of 471.69 g/mol. Its IUPAC name is ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Nameethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide
PubChem CID123992239
Molecular FormulaC31H41N3O
Molecular Weight471.69 g/mol
Exact Mass471.32
IUPAC Nameethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide
SMILESCC.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccccc2)C(C)(C)CCC1n1ccnc1
InChIInChI=1S/C29H35N3O.C2H6/c1-22(10-9-11-23(2)20-28(33)31-25-12-7-6-8-13-25)14-15-26-24(3)27(16-17-29(26,4)5)32-19-18-30-21-32;1-2/h6-15,18-21,27H,16-17H2,1-5H3,(H,31,33);1-2H3/b11-9+,15-14+,22-10+,23-20+;
InChIKeySFKALAWBEZALBA-FNSSIBJASA-N
XLogP8.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide with MolForge

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Related Compounds

(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(3-sulfanylphenyl)nona-2,4,6,8-tetraenamide
CID 45137370
(2Z,4E,6E,8E)-N-(4-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 137370917
(2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 45137366
9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyltetrazol-5-yl)nona-2,4,6,8-tetraenamide
CID 75096155
(2Z,4E,6E,8E)-1-imidazol-1-yl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one
CID 11304601
(2E,4E,6E,8E)-1-imidazol-1-yl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one
CID 11373414
(2E,4E,6E,8E)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 143964052
(2E,4E,6E,8E)-9-[3-(2-imidazol-1-ylethyl)-2,6,6-trimethylcyclohexen-1-yl]-N-(4-iodophenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 156797776
(2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 143964068
(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one
CID 45138588
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-[(3R)-2,6,6-trimethyl-3-(1,2,4-triazol-4-yl)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 101065204
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-[(3S)-2,6,6-trimethyl-3-(1,2,4-triazol-4-yl)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 101065205

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide?
The IUPAC name of ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide (CID 123992239) is ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide.
What is the SMILES notation for ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide?
The canonical SMILES for ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide is CC.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccccc2)C(C)(C)CCC1n1ccnc1.
What is the InChIKey of ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide?
The InChIKey is SFKALAWBEZALBA-FNSSIBJASA-N. The full InChI is InChI=1S/C29H35N3O.C2H6/c1-22(10-9-11-23(2)20-28(33)31-25-12-7-6-8-13-25)14-15-26-24(3)27(16-17-29(26,4)5)32-19-18-30-21-32;1-2/h6-15,18-21,27H,16-17H2,1-5H3,(H,31,33);1-2H3/b11-9+,15-14+,22-10+,23-20+;.
What are the key properties of ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide?
ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide has a molecular weight of 471.69 g/mol, XLogP of 8.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide is sourced from PubChem (CID 123992239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).