(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide

C29H35N7OS — CID 45138733

IUPAC(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nn2cnc3c(=S)n(C)cnc32)C(C)(C)CCC1n1ccnc1
InChIInChI=1S/C29H35N7OS/c1-20(10-11-23-22(3)24(12-13-29(23,4)5)35-15-14-30-17-35)8-7-9-21(2)16-25(37)33-36-19-31-26-27(36)32-18-34(6)28(26)38/h7-11,14-19,24H,12-13H2,1-6H3,(H,33,37)/b9-7+,11-10+,20-8+,21-16+
InChIKeyHADJIIHEFAVNTL-OWAJRDGUSA-N
MW529.71 g/mol
LogP6.15
Rot. Bonds7

About (2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide (PubChem CID 45138733) has the molecular formula C29H35N7OS and a molecular weight of 529.71 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide
PubChem CID45138733
Molecular FormulaC29H35N7OS
Molecular Weight529.71 g/mol
Exact Mass529.26
IUPAC Name(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nn2cnc3c(=S)n(C)cnc32)C(C)(C)CCC1n1ccnc1
InChIInChI=1S/C29H35N7OS/c1-20(10-11-23-22(3)24(12-13-29(23,4)5)35-15-14-30-17-35)8-7-9-21(2)16-25(37)33-36-19-31-26-27(36)32-18-34(6)28(26)38/h7-11,14-19,24H,12-13H2,1-6H3,(H,33,37)/b9-7+,11-10+,20-8+,21-16+
InChIKeyHADJIIHEFAVNTL-OWAJRDGUSA-N
XLogP6.15
TPSA82.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 56.15
H-Bond Donors ≤ 51
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-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide with MolForge

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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-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide (CID 45138733) is (2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nn2cnc3c(=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-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is HADJIIHEFAVNTL-OWAJRDGUSA-N. The full InChI is InChI=1S/C29H35N7OS/c1-20(10-11-23-22(3)24(12-13-29(23,4)5)35-15-14-30-17-35)8-7-9-21(2)16-25(37)33-36-19-31-26-27(36)32-18-34(6)28(26)38/h7-11,14-19,24H,12-13H2,1-6H3,(H,33,37)/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-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 529.71 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 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-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 45138733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).