N-[2-[2-[[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]acetamide;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;S-[4-[3-methyl-2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]benzimidazol-3-ium-1-yl]butyl] ethanethioate;molecular chlorine

C117H128Cl4N13O10S7+5 — CID 160720551

About N-[2-[2-[[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]acetamide;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;S-[4-[3-methyl-2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]benzimidazol-3-ium-1-yl]butyl] ethanethioate;molecular chlorine

N-[2-[2-[[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]acetamide;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;S-[4-[3-methyl-2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]benzimidazol-3-ium-1-yl]butyl] ethanethioate;molecular chlorine (PubChem CID 160720551) has the molecular formula C117H128Cl4N13O10S7+5 and a molecular weight of 2242.67 g/mol. Its IUPAC name is N-[2-[2-[[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]acetamide;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;S-[4-[3-methyl-2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]benzimidazol-3-ium-1-yl]butyl] ethanethioate;molecular chlorine.

Molecular Properties

• Compound Name: N-[2-[2-[[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]acetamide;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;S-[4-[3-methyl-2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]benzimidazol-3-ium-1-yl]butyl] ethanethioate;molecular chlorine
• PubChem CID: 160720551
• Molecular Formula: C117H128Cl4N13O10S7+5
• Molecular Weight: 2242.67 g/mol
• Exact Mass: 2238.67
• IUPAC Name: N-[2-[2-[[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]acetamide;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;S-[4-[3-methyl-2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]benzimidazol-3-ium-1-yl]butyl] ethanethioate;molecular chlorine
• SMILES: CC(=O)SCCCCn1c(/C=C/c2ccc3c(c2)OCCN3C)[n+](C)c2ccccc21.CN(C)c1ccc(/C=C/c2sc3cc(Cl)ccc3[n+]2CCSSCC[n+]2c(/C=C/c3ccc(N(C)C)c4ccccc34)sc3cc(Cl)ccc32)c2ccccc12.ClCl.O=C(C[n+]1c(/C=C/c2ccc(N(CCO)CCO)cc2)oc2ccccc21)NCCSSCCNC(=O)C[NH+]1c2ccccc2OC1/C=C/c1ccc(N(CCO)CCO)cc1
• InChI: InChI=1S/C46H42Cl2N4S4.C46H54N6O8S2.C25H30N3O2S.Cl2/c1-49(2)39-19-13-31(35-9-5-7-11-37(35)39)15-23-45-51(41-21-17-33(47)29-43(41)55-45)25-27-53-54-28-26-52-42-22-18-34(48)30-44(42)56-46(52)24-16-32-14-20-40(50(3)4)38-12-8-6-10-36(32)38;53-27-23-49(24-28-54)37-15-9-35(10-16-37)13-19-45-51(39-5-1-3-7-41(39)59-45)33-43(57)47-21-31-61-62-32-22-48-44(58)34-52-40-6-2-4-8-42(40)60-46(52)20-14-36-11-17-38(18-12-36)50(25-29-55)26-30-56;1-19(29)31-17-7-6-14-28-22-9-5-4-8-21(22)27(3)25(28)13-11-20-10-12-23-24(18-20)30-16-15-26(23)2;1-2/h5-24,29-30H,25-28H2,1-4H3;1-20,45,53-56H,21-34H2,(H-,47,48,57,58);4-5,8-13,18H,6-7,14-17H2,1-3H3;/q+2;;+1;/p+2/b;19-13+
• InChIKey: RTAVGWKHNNTSJX-CGEIYYJESA-P
• XLogP: 21.50
• TPSA: 228.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 45
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2242.67
LogP ≤ 5	21.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]acetamide;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;S-[4-[3-methyl-2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]benzimidazol-3-ium-1-yl]butyl] ethanethioate;molecular chlorine?

The IUPAC name of N-[2-[2-[[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]acetamide;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;S-[4-[3-methyl-2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]benzimidazol-3-ium-1-yl]butyl] ethanethioate;molecular chlorine (CID 160720551) is N-[2-[2-[[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]acetamide;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;S-[4-[3-methyl-2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]benzimidazol-3-ium-1-yl]butyl] ethanethioate;molecular chlorine.

What is the SMILES notation for N-[2-[2-[[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]acetamide;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;S-[4-[3-methyl-2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]benzimidazol-3-ium-1-yl]butyl] ethanethioate;molecular chlorine?

The canonical SMILES for N-[2-[2-[[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]acetamide;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;S-[4-[3-methyl-2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]benzimidazol-3-ium-1-yl]butyl] ethanethioate;molecular chlorine is CC(=O)SCCCCn1c(/C=C/c2ccc3c(c2)OCCN3C)[n+](C)c2ccccc21.CN(C)c1ccc(/C=C/c2sc3cc(Cl)ccc3[n+]2CCSSCC[n+]2c(/C=C/c3ccc(N(C)C)c4ccccc34)sc3cc(Cl)ccc32)c2ccccc12.ClCl.O=C(C[n+]1c(/C=C/c2ccc(N(CCO)CCO)cc2)oc2ccccc21)NCCSSCCNC(=O)C[NH+]1c2ccccc2OC1/C=C/c1ccc(N(CCO)CCO)cc1.

What is the InChIKey of N-[2-[2-[[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]acetamide;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;S-[4-[3-methyl-2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]benzimidazol-3-ium-1-yl]butyl] ethanethioate;molecular chlorine?

The InChIKey is RTAVGWKHNNTSJX-CGEIYYJESA-P. The full InChI is InChI=1S/C46H42Cl2N4S4.C46H54N6O8S2.C25H30N3O2S.Cl2/c1-49(2)39-19-13-31(35-9-5-7-11-37(35)39)15-23-45-51(41-21-17-33(47)29-43(41)55-45)25-27-53-54-28-26-52-42-22-18-34(48)30-44(42)56-46(52)24-16-32-14-20-40(50(3)4)38-12-8-6-10-36(32)38;53-27-23-49(24-28-54)37-15-9-35(10-16-37)13-19-45-51(39-5-1-3-7-41(39)59-45)33-43(57)47-21-31-61-62-32-22-48-44(58)34-52-40-6-2-4-8-42(40)60-46(52)20-14-36-11-17-38(18-12-36)50(25-29-55)26-30-56;1-19(29)31-17-7-6-14-28-22-9-5-4-8-21(22)27(3)25(28)13-11-20-10-12-23-24(18-20)30-16-15-26(23)2;1-2/h5-24,29-30H,25-28H2,1-4H3;1-20,45,53-56H,21-34H2,(H-,47,48,57,58);4-5,8-13,18H,6-7,14-17H2,1-3H3;/q+2;;+1;/p+2/b;19-13+;;.

What are the key properties of N-[2-[2-[[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]acetamide;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;S-[4-[3-methyl-2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]benzimidazol-3-ium-1-yl]butyl] ethanethioate;molecular chlorine?

N-[2-[2-[[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]acetamide;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;S-[4-[3-methyl-2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]benzimidazol-3-ium-1-yl]butyl] ethanethioate;molecular chlorine has a molecular weight of 2242.67 g/mol, XLogP of 21.50, 45 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]acetamide;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;S-[4-[3-methyl-2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]benzimidazol-3-ium-1-yl]butyl] ethanethioate;molecular chlorine is sourced from PubChem (CID 160720551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).