1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole

C47H44N5OS2+ — CID 91395183

IUPAC1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole
SMILESCC1=[N+](C)c2ccccc2C1.Cc1cc2ccccc2[nH]1.Cc1nc2ccc3ccccc3c2s1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1
InChIInChI=1S/C12H9NS.C10H12N.C9H9N.C8H7NO.C8H7NS/c1-8-13-11-7-6-9-4-2-3-5-10(9)12(11)14-8;1-8-7-9-5-3-4-6-10(9)11(8)2;1-7-6-8-4-2-3-5-9(8)10-7;2*1-6-9-7-4-2-3-5-8(7)10-6/h2-7H,1H3;3-6H,7H2,1-2H3;2-6,10H,1H3;2*2-5H,1H3/q;+1;;;
InChIKeyIECSQWSINATNMK-UHFFFAOYSA-N
MW759.04 g/mol
LogP12.95
Rot. Bonds

About 1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole

1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole (PubChem CID 91395183) has the molecular formula C47H44N5OS2+ and a molecular weight of 759.04 g/mol. Its IUPAC name is 1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole.

Molecular Properties

Compound Name1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole
PubChem CID91395183
Molecular FormulaC47H44N5OS2+
Molecular Weight759.04 g/mol
Exact Mass758.30
IUPAC Name1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole
SMILESCC1=[N+](C)c2ccccc2C1.Cc1cc2ccccc2[nH]1.Cc1nc2ccc3ccccc3c2s1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1
InChIInChI=1S/C12H9NS.C10H12N.C9H9N.C8H7NO.C8H7NS/c1-8-13-11-7-6-9-4-2-3-5-10(9)12(11)14-8;1-8-7-9-5-3-4-6-10(9)11(8)2;1-7-6-8-4-2-3-5-9(8)10-7;2*1-6-9-7-4-2-3-5-8(7)10-6/h2-7H,1H3;3-6H,7H2,1-2H3;2-6,10H,1H3;2*2-5H,1H3/q;+1;;;
InChIKeyIECSQWSINATNMK-UHFFFAOYSA-N
XLogP12.95
TPSA70.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.04
LogP ≤ 512.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole with MolForge

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Related Compounds

5-methyl-2-(2-methylphenyl)-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzoxazole;bis(6-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)
CID 157941746
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine
CID 165150275
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-naphthalen-1-ylnaphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-naphthalen-2-ylnaphthalen-2-amine
CID 167572337
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline
CID 174247574
5-Cyclohexyl-2-[5-[5-[10-[5-[5-(6-cyclohexyl-1,3-benzothiazol-2-yl)thiophen-2-yl]thiophen-2-yl]anthracen-9-yl]thiophen-2-yl]thiophen-2-yl]-1,3-benzoxazole
CID 22960175
2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole
CID 54010095
2-[6-(5,6-Dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole
CID 58028232
6-Phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 58028252
2-[9,10-Dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole
CID 58028255
2-[6-(5,6-Diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole
CID 58028258
2-[5-(5,6-Diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole
CID 58028274
2-[6-(5,6-Dimethyl-1,3-benzothiazol-2-yl)-1,5-diphenylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole
CID 58028275

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole?
The IUPAC name of 1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole (CID 91395183) is 1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole.
What is the SMILES notation for 1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole?
The canonical SMILES for 1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole is CC1=[N+](C)c2ccccc2C1.Cc1cc2ccccc2[nH]1.Cc1nc2ccc3ccccc3c2s1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.
What is the InChIKey of 1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole?
The InChIKey is IECSQWSINATNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS.C10H12N.C9H9N.C8H7NO.C8H7NS/c1-8-13-11-7-6-9-4-2-3-5-10(9)12(11)14-8;1-8-7-9-5-3-4-6-10(9)11(8)2;1-7-6-8-4-2-3-5-9(8)10-7;2*1-6-9-7-4-2-3-5-8(7)10-6/h2-7H,1H3;3-6H,7H2,1-2H3;2-6,10H,1H3;2*2-5H,1H3/q;+1;;;.
What are the key properties of 1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole?
1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole has a molecular weight of 759.04 g/mol, XLogP of 12.95, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3H-indol-1-ium;2-methylbenzo[g][1,3]benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1H-indole is sourced from PubChem (CID 91395183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).