3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium

C82H78N14S4+8 — CID 161474403

IUPAC3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium
SMILESCn1c(-c2cccc(-c3sc4ccccc4[n+]3C)[n+]2C)cc2ccccc21.Cn1c(-c2cccc(-c3sc4ccccc4[n+]3C)[n+]2C)nc2ccccc21.Cn1cccc1-c1cccc(-c2sc3ccccc3[n+]2C)[n+]1C.Cn1ccnc1-c1cccc(-c2sc3ccccc3[n+]2C)[n+]1C
InChIInChI=1S/C23H21N3S.C22H20N4S.C19H19N3S.C18H18N4S/c1-24-17-10-5-4-9-16(17)15-21(24)18-12-8-13-20(25(18)2)23-26(3)19-11-6-7-14-22(19)27-23;1-24-18(21-23-15-9-4-5-10-16(15)25(21)2)12-8-13-19(24)22-26(3)17-11-6-7-14-20(17)27-22;1-20-13-7-11-14(20)15-9-6-10-17(21(15)2)19-22(3)16-8-4-5-12-18(16)23-19;1-20-12-11-19-17(20)14-8-6-9-15(21(14)2)18-22(3)13-7-4-5-10-16(13)23-18/h4-15H,1-3H3;4-14H,1-3H3;4-13H,1-3H3;4-12H,1-3H3/q4*+2
InChIKeyYPCAWVWDSJOBKG-UHFFFAOYSA-N
MW1387.89 g/mol
LogP13.99
Rot. Bonds8

About 3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium

3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium (PubChem CID 161474403) has the molecular formula C82H78N14S4+8 and a molecular weight of 1387.89 g/mol. Its IUPAC name is 3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium
PubChem CID161474403
Molecular FormulaC82H78N14S4+8
Molecular Weight1387.89 g/mol
Exact Mass1386.54
IUPAC Name3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium
SMILESCn1c(-c2cccc(-c3sc4ccccc4[n+]3C)[n+]2C)cc2ccccc21.Cn1c(-c2cccc(-c3sc4ccccc4[n+]3C)[n+]2C)nc2ccccc21.Cn1cccc1-c1cccc(-c2sc3ccccc3[n+]2C)[n+]1C.Cn1ccnc1-c1cccc(-c2sc3ccccc3[n+]2C)[n+]1C
InChIInChI=1S/C23H21N3S.C22H20N4S.C19H19N3S.C18H18N4S/c1-24-17-10-5-4-9-16(17)15-21(24)18-12-8-13-20(25(18)2)23-26(3)19-11-6-7-14-22(19)27-23;1-24-18(21-23-15-9-4-5-10-16(15)25(21)2)12-8-13-19(24)22-26(3)17-11-6-7-14-20(17)27-22;1-20-13-7-11-14(20)15-9-6-10-17(21(15)2)19-22(3)16-8-4-5-12-18(16)23-19;1-20-12-11-19-17(20)14-8-6-9-15(21(14)2)18-22(3)13-7-4-5-10-16(13)23-18/h4-15H,1-3H3;4-14H,1-3H3;4-13H,1-3H3;4-12H,1-3H3/q4*+2
InChIKeyYPCAWVWDSJOBKG-UHFFFAOYSA-N
XLogP13.99
TPSA76.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001387.89
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium (CID 161474403) is 3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium is Cn1c(-c2cccc(-c3sc4ccccc4[n+]3C)[n+]2C)cc2ccccc21.Cn1c(-c2cccc(-c3sc4ccccc4[n+]3C)[n+]2C)nc2ccccc21.Cn1cccc1-c1cccc(-c2sc3ccccc3[n+]2C)[n+]1C.Cn1ccnc1-c1cccc(-c2sc3ccccc3[n+]2C)[n+]1C.
What is the InChIKey of 3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium?
The InChIKey is YPCAWVWDSJOBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3S.C22H20N4S.C19H19N3S.C18H18N4S/c1-24-17-10-5-4-9-16(17)15-21(24)18-12-8-13-20(25(18)2)23-26(3)19-11-6-7-14-22(19)27-23;1-24-18(21-23-15-9-4-5-10-16(15)25(21)2)12-8-13-19(24)22-26(3)17-11-6-7-14-20(17)27-22;1-20-13-7-11-14(20)15-9-6-10-17(21(15)2)19-22(3)16-8-4-5-12-18(16)23-19;1-20-12-11-19-17(20)14-8-6-9-15(21(14)2)18-22(3)13-7-4-5-10-16(13)23-18/h4-15H,1-3H3;4-14H,1-3H3;4-13H,1-3H3;4-12H,1-3H3/q4*+2.
What are the key properties of 3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium?
3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium has a molecular weight of 1387.89 g/mol, XLogP of 13.99, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-methyl-6-(1-methylbenzimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylimidazol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylindol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(1-methylpyrrol-2-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 161474403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).