(2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide

C27H39N3O — CID 45138880

IUPAC(2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(C)(C)C)C(C)(C)CCC1n1ccnc1
InChIInChI=1S/C27H39N3O/c1-20(10-9-11-21(2)18-25(31)29-26(4,5)6)12-13-23-22(3)24(14-15-27(23,7)8)30-17-16-28-19-30/h9-13,16-19,24H,14-15H2,1-8H3,(H,29,31)/b11-9+,13-12+,20-10+,21-18+
InChIKeyVURSCUCMUUMLTQ-CBVDPVLBSA-N
MW421.63 g/mol
LogP6.48
Rot. Bonds6

About (2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide (PubChem CID 45138880) has the molecular formula C27H39N3O and a molecular weight of 421.63 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
PubChem CID45138880
Molecular FormulaC27H39N3O
Molecular Weight421.63 g/mol
Exact Mass421.31
IUPAC Name(2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(C)(C)C)C(C)(C)CCC1n1ccnc1
InChIInChI=1S/C27H39N3O/c1-20(10-9-11-21(2)18-25(31)29-26(4,5)6)12-13-23-22(3)24(14-15-27(23,7)8)30-17-16-28-19-30/h9-13,16-19,24H,14-15H2,1-8H3,(H,29,31)/b11-9+,13-12+,20-10+,21-18+
InChIKeyVURSCUCMUUMLTQ-CBVDPVLBSA-N
XLogP6.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.48
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide (CID 45138880) is (2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(C)(C)C)C(C)(C)CCC1n1ccnc1.
What is the InChIKey of (2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
The InChIKey is VURSCUCMUUMLTQ-CBVDPVLBSA-N. The full InChI is InChI=1S/C27H39N3O/c1-20(10-9-11-21(2)18-25(31)29-26(4,5)6)12-13-23-22(3)24(14-15-27(23,7)8)30-17-16-28-19-30/h9-13,16-19,24H,14-15H2,1-8H3,(H,29,31)/b11-9+,13-12+,20-10+,21-18+.
What are the key properties of (2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide has a molecular weight of 421.63 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N-tert-butyl-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide is sourced from PubChem (CID 45138880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).