4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide

C31H33IN2S — CID 139653895

IUPAC4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide
SMILESCN(C)c1ccc(C=CC2=CC(=Cc3sc4c5ccccc5ccc4[n+]3C)CC(C)(C)C2)cc1.[I-]
InChIInChI=1S/C31H33N2S.HI/c1-31(2)20-23(11-10-22-12-15-26(16-13-22)32(3)4)18-24(21-31)19-29-33(5)28-17-14-25-8-6-7-9-27(25)30(28)34-29;/h6-19H,20-21H2,1-5H3;1H/q+1;/p-1
InChIKeyGAUBZXJXTOJKKC-UHFFFAOYSA-M
MW592.59 g/mol
LogP4.79
Rot. Bonds4

About 4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide

4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide (PubChem CID 139653895) has the molecular formula C31H33IN2S and a molecular weight of 592.59 g/mol. Its IUPAC name is 4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

Compound Name4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide
PubChem CID139653895
Molecular FormulaC31H33IN2S
Molecular Weight592.59 g/mol
Exact Mass592.14
IUPAC Name4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide
SMILESCN(C)c1ccc(C=CC2=CC(=Cc3sc4c5ccccc5ccc4[n+]3C)CC(C)(C)C2)cc1.[I-]
InChIInChI=1S/C31H33N2S.HI/c1-31(2)20-23(11-10-22-12-15-26(16-13-22)32(3)4)18-24(21-31)19-29-33(5)28-17-14-25-8-6-7-9-27(25)30(28)34-29;/h6-19H,20-21H2,1-5H3;1H/q+1;/p-1
InChIKeyGAUBZXJXTOJKKC-UHFFFAOYSA-M
XLogP4.79
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.59
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide 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 4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide?
The IUPAC name of 4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide (CID 139653895) is 4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide.
What is the SMILES notation for 4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide?
The canonical SMILES for 4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide is CN(C)c1ccc(C=CC2=CC(=Cc3sc4c5ccccc5ccc4[n+]3C)CC(C)(C)C2)cc1.[I-].
What is the InChIKey of 4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide?
The InChIKey is GAUBZXJXTOJKKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H33N2S.HI/c1-31(2)20-23(11-10-22-12-15-26(16-13-22)32(3)4)18-24(21-31)19-29-33(5)28-17-14-25-8-6-7-9-27(25)30(28)34-29;/h6-19H,20-21H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide?
4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 592.59 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 139653895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).