5-chloro-3-[4-[4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butyldisulfanyl]butyl]-2-methyl-1,3-benzothiazol-3-ium;4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)-N-[2-[3-[4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)butylsulfonyl]propyldisulfanyl]ethyl]butane-1-sulfonamide;2-methyl-3-[3-[3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propyldisulfanyl]propyl]-1,3-benzoxazol-3-ium

C83H111Cl2N7O8S10+6 — CID 123793132

About 5-chloro-3-[4-[4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butyldisulfanyl]butyl]-2-methyl-1,3-benzothiazol-3-ium;4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)-N-[2-[3-[4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)butylsulfonyl]propyldisulfanyl]ethyl]butane-1-sulfonamide;2-methyl-3-[3-[3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propyldisulfanyl]propyl]-1,3-benzoxazol-3-ium

5-chloro-3-[4-[4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butyldisulfanyl]butyl]-2-methyl-1,3-benzothiazol-3-ium;4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)-N-[2-[3-[4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)butylsulfonyl]propyldisulfanyl]ethyl]butane-1-sulfonamide;2-methyl-3-[3-[3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propyldisulfanyl]propyl]-1,3-benzoxazol-3-ium (PubChem CID 123793132) has the molecular formula C83H111Cl2N7O8S10+6 and a molecular weight of 1726.42 g/mol. Its IUPAC name is 5-chloro-3-[4-[4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butyldisulfanyl]butyl]-2-methyl-1,3-benzothiazol-3-ium;4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)-N-[2-[3-[4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)butylsulfonyl]propyldisulfanyl]ethyl]butane-1-sulfonamide;2-methyl-3-[3-[3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propyldisulfanyl]propyl]-1,3-benzoxazol-3-ium.

Molecular Properties

• Compound Name: 5-chloro-3-[4-[4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butyldisulfanyl]butyl]-2-methyl-1,3-benzothiazol-3-ium;4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)-N-[2-[3-[4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)butylsulfonyl]propyldisulfanyl]ethyl]butane-1-sulfonamide;2-methyl-3-[3-[3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propyldisulfanyl]propyl]-1,3-benzoxazol-3-ium
• PubChem CID: 123793132
• Molecular Formula: C83H111Cl2N7O8S10+6
• Molecular Weight: 1726.42 g/mol
• Exact Mass: 1723.50
• IUPAC Name: 5-chloro-3-[4-[4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butyldisulfanyl]butyl]-2-methyl-1,3-benzothiazol-3-ium;4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)-N-[2-[3-[4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)butylsulfonyl]propyldisulfanyl]ethyl]butane-1-sulfonamide;2-methyl-3-[3-[3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propyldisulfanyl]propyl]-1,3-benzoxazol-3-ium
• SMILES: COc1ccc2c(c1)C(C)(C)C(C)=[N+]2CCCCS(=O)(=O)CCCSSCCNS(=O)(=O)CCCC[N+]1=C(C)C(C)(C)c2cc(OC)ccc21.Cc1oc2ccccc2[n+]1CCCSSCCC[n+]1c(C)oc2ccccc21.Cc1sc2ccc(Cl)cc2[n+]1CCCCSSCCCC[n+]1c(C)sc2ccc(Cl)cc21
• InChI: InChI=1S/C37H57N3O6S4.C24H28Cl2N2S4.C22H26N2O2S2/c1-28-36(3,4)32-26-30(45-7)14-16-34(32)39(28)19-9-11-23-49(41,42)24-13-21-47-48-22-18-38-50(43,44)25-12-10-20-40-29(2)37(5,6)33-27-31(46-8)15-17-35(33)40;1-17-27(21-15-19(25)7-9-23(21)31-17)11-3-5-13-29-30-14-6-4-12-28-18(2)32-24-10-8-20(26)16-22(24)28;1-17-23(19-9-3-5-11-21(19)25-17)13-7-15-27-28-16-8-14-24-18(2)26-22-12-6-4-10-20(22)24/h14-17,26-27,38H,9-13,18-25H2,1-8H3;7-10,15-16H,3-6,11-14H2,1-2H3;3-6,9-12H,7-8,13-16H2,1-2H3/q3*+2
• InChIKey: OWXVOBZVESKWLY-UHFFFAOYSA-N
• XLogP: 20.35
• TPSA: 146.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 41
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1726.42
LogP ≤ 5	20.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-[4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butyldisulfanyl]butyl]-2-methyl-1,3-benzothiazol-3-ium;4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)-N-[2-[3-[4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)butylsulfonyl]propyldisulfanyl]ethyl]butane-1-sulfonamide;2-methyl-3-[3-[3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propyldisulfanyl]propyl]-1,3-benzoxazol-3-ium?

The IUPAC name of 5-chloro-3-[4-[4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butyldisulfanyl]butyl]-2-methyl-1,3-benzothiazol-3-ium;4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)-N-[2-[3-[4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)butylsulfonyl]propyldisulfanyl]ethyl]butane-1-sulfonamide;2-methyl-3-[3-[3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propyldisulfanyl]propyl]-1,3-benzoxazol-3-ium (CID 123793132) is 5-chloro-3-[4-[4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butyldisulfanyl]butyl]-2-methyl-1,3-benzothiazol-3-ium;4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)-N-[2-[3-[4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)butylsulfonyl]propyldisulfanyl]ethyl]butane-1-sulfonamide;2-methyl-3-[3-[3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propyldisulfanyl]propyl]-1,3-benzoxazol-3-ium.

What is the SMILES notation for 5-chloro-3-[4-[4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butyldisulfanyl]butyl]-2-methyl-1,3-benzothiazol-3-ium;4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)-N-[2-[3-[4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)butylsulfonyl]propyldisulfanyl]ethyl]butane-1-sulfonamide;2-methyl-3-[3-[3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propyldisulfanyl]propyl]-1,3-benzoxazol-3-ium?

The canonical SMILES for 5-chloro-3-[4-[4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butyldisulfanyl]butyl]-2-methyl-1,3-benzothiazol-3-ium;4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)-N-[2-[3-[4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)butylsulfonyl]propyldisulfanyl]ethyl]butane-1-sulfonamide;2-methyl-3-[3-[3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propyldisulfanyl]propyl]-1,3-benzoxazol-3-ium is COc1ccc2c(c1)C(C)(C)C(C)=[N+]2CCCCS(=O)(=O)CCCSSCCNS(=O)(=O)CCCC[N+]1=C(C)C(C)(C)c2cc(OC)ccc21.Cc1oc2ccccc2[n+]1CCCSSCCC[n+]1c(C)oc2ccccc21.Cc1sc2ccc(Cl)cc2[n+]1CCCCSSCCCC[n+]1c(C)sc2ccc(Cl)cc21.

What is the InChIKey of 5-chloro-3-[4-[4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butyldisulfanyl]butyl]-2-methyl-1,3-benzothiazol-3-ium;4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)-N-[2-[3-[4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)butylsulfonyl]propyldisulfanyl]ethyl]butane-1-sulfonamide;2-methyl-3-[3-[3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propyldisulfanyl]propyl]-1,3-benzoxazol-3-ium?

The InChIKey is OWXVOBZVESKWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57N3O6S4.C24H28Cl2N2S4.C22H26N2O2S2/c1-28-36(3,4)32-26-30(45-7)14-16-34(32)39(28)19-9-11-23-49(41,42)24-13-21-47-48-22-18-38-50(43,44)25-12-10-20-40-29(2)37(5,6)33-27-31(46-8)15-17-35(33)40;1-17-27(21-15-19(25)7-9-23(21)31-17)11-3-5-13-29-30-14-6-4-12-28-18(2)32-24-10-8-20(26)16-22(24)28;1-17-23(19-9-3-5-11-21(19)25-17)13-7-15-27-28-16-8-14-24-18(2)26-22-12-6-4-10-20(22)24/h14-17,26-27,38H,9-13,18-25H2,1-8H3;7-10,15-16H,3-6,11-14H2,1-2H3;3-6,9-12H,7-8,13-16H2,1-2H3/q3*+2.

What are the key properties of 5-chloro-3-[4-[4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butyldisulfanyl]butyl]-2-methyl-1,3-benzothiazol-3-ium;4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)-N-[2-[3-[4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)butylsulfonyl]propyldisulfanyl]ethyl]butane-1-sulfonamide;2-methyl-3-[3-[3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propyldisulfanyl]propyl]-1,3-benzoxazol-3-ium?

5-chloro-3-[4-[4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butyldisulfanyl]butyl]-2-methyl-1,3-benzothiazol-3-ium;4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)-N-[2-[3-[4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)butylsulfonyl]propyldisulfanyl]ethyl]butane-1-sulfonamide;2-methyl-3-[3-[3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propyldisulfanyl]propyl]-1,3-benzoxazol-3-ium has a molecular weight of 1726.42 g/mol, XLogP of 20.35, 41 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[4-[4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butyldisulfanyl]butyl]-2-methyl-1,3-benzothiazol-3-ium;4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)-N-[2-[3-[4-(5-methoxy-2,3,3-trimethylindol-1-ium-1-yl)butylsulfonyl]propyldisulfanyl]ethyl]butane-1-sulfonamide;2-methyl-3-[3-[3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propyldisulfanyl]propyl]-1,3-benzoxazol-3-ium is sourced from PubChem (CID 123793132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).