(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

C29H34N6OS — CID 45138588

IUPAC(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
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(=S)n(C)cnc32)C(C)(C)CCC1n1ccnc1
InChIInChI=1S/C29H34N6OS/c1-20(10-11-23-22(3)24(12-13-29(23,4)5)34-15-14-30-17-34)8-7-9-21(2)16-25(36)35-19-31-26-27(35)32-18-33(6)28(26)37/h7-11,14-19,24H,12-13H2,1-6H3/b9-7+,11-10+,20-8+,21-16+
InChIKeySORKTYSBWMDBHD-OWAJRDGUSA-N
MW514.70 g/mol
LogP6.72
Rot. Bonds6

About (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

(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 (PubChem CID 45138588) has the molecular formula C29H34N6OS and a molecular weight of 514.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45138588
Molecular FormulaC29H34N6OS
Molecular Weight514.70 g/mol
Exact Mass514.25
IUPAC Name(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
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(=S)n(C)cnc32)C(C)(C)CCC1n1ccnc1
InChIInChI=1S/C29H34N6OS/c1-20(10-11-23-22(3)24(12-13-29(23,4)5)34-15-14-30-17-34)8-7-9-21(2)16-25(36)35-19-31-26-27(35)32-18-33(6)28(26)37/h7-11,14-19,24H,12-13H2,1-6H3/b9-7+,11-10+,20-8+,21-16+
InChIKeySORKTYSBWMDBHD-OWAJRDGUSA-N
XLogP6.72
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(=S)n(C)cnc32)C(C)(C)CCC1n1ccnc1.
What is the InChIKey of (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?
The InChIKey is SORKTYSBWMDBHD-OWAJRDGUSA-N. The full InChI is InChI=1S/C29H34N6OS/c1-20(10-11-23-22(3)24(12-13-29(23,4)5)34-15-14-30-17-34)8-7-9-21(2)16-25(36)35-19-31-26-27(35)32-18-33(6)28(26)37/h7-11,14-19,24H,12-13H2,1-6H3/b9-7+,11-10+,20-8+,21-16+.
What are the key properties of (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?
(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 has a molecular weight of 514.70 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 45138588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).