2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium

C148H150Cl2N8O2S2+4 — CID 158227745

About 2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium

2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium (PubChem CID 158227745) has the molecular formula C148H150Cl2N8O2S2+4 and a molecular weight of 2207.92 g/mol. Its IUPAC name is 2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium
• PubChem CID: 158227745
• Molecular Formula: C148H150Cl2N8O2S2+4
• Molecular Weight: 2207.92 g/mol
• Exact Mass: 2205.07
• IUPAC Name: 2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium
• SMILES: CCC[n+]1c(C=CC=C2N(C)c3ccc4ccccc4c3C2(C)Cc2ccc(Oc3ccc(CC4(C)C(=CC=Cc5sc6ccccc6[n+]5CCC)N(C)c5ccc6ccccc6c54)cc3)cc2)sc2ccccc21.CC[N+]1=C(C=CC=C2N(CCC(C)C)c3ccc4ccccc4c3C2(C)Cc2ccc(Oc3ccc(CC4(C)C(=CC=CC5=[N+](CC)c6ccc(Cl)cc6C5(C)C)N(CCC(C)C)c5ccc6ccccc6c54)cc3)cc2)C(C)(C)c2cc(Cl)ccc21
• InChI: InChI=1S/C80H86Cl2N4O.C68H64N4OS2/c1-13-83-67-43-35-59(81)49-65(67)77(7,8)71(83)25-19-27-73-79(11,75-63-23-17-15-21-57(63)33-41-69(75)85(73)47-45-53(3)4)51-55-29-37-61(38-30-55)87-62-39-31-56(32-40-62)52-80(12)74(28-20-26-72-78(9,10)66-50-60(82)36-44-68(66)84(72)14-2)86(48-46-54(5)6)70-42-34-58-22-16-18-24-64(58)76(70)80;1-7-43-71-55-23-13-15-25-59(55)74-63(71)29-17-27-61-67(3,65-53-21-11-9-19-49(53)35-41-57(65)69(61)5)45-47-31-37-51(38-32-47)73-52-39-33-48(34-40-52)46-68(4)62(70(6)58-42-36-50-20-10-12-22-54(50)66(58)68)28-18-30-64-72(44-8-2)56-24-14-16-26-60(56)75-64/h15-44,49-50,53-54H,13-14,45-48,51-52H2,1-12H3;9-42H,7-8,43-46H2,1-6H3/q2*+2
• InChIKey: GDZWJZICKIGKTJ-UHFFFAOYSA-N
• XLogP: 37.60
• TPSA: 45.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2207.92
LogP ≤ 5	37.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium?

The IUPAC name of 2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium (CID 158227745) is 2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium.

What is the SMILES notation for 2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium?

The canonical SMILES for 2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium is CCC[n+]1c(C=CC=C2N(C)c3ccc4ccccc4c3C2(C)Cc2ccc(Oc3ccc(CC4(C)C(=CC=Cc5sc6ccccc6[n+]5CCC)N(C)c5ccc6ccccc6c54)cc3)cc2)sc2ccccc21.CC[N+]1=C(C=CC=C2N(CCC(C)C)c3ccc4ccccc4c3C2(C)Cc2ccc(Oc3ccc(CC4(C)C(=CC=CC5=[N+](CC)c6ccc(Cl)cc6C5(C)C)N(CCC(C)C)c5ccc6ccccc6c54)cc3)cc2)C(C)(C)c2cc(Cl)ccc21.

What is the InChIKey of 2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium?

The InChIKey is GDZWJZICKIGKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H86Cl2N4O.C68H64N4OS2/c1-13-83-67-43-35-59(81)49-65(67)77(7,8)71(83)25-19-27-73-79(11,75-63-23-17-15-21-57(63)33-41-69(75)85(73)47-45-53(3)4)51-55-29-37-61(38-30-55)87-62-39-31-56(32-40-62)52-80(12)74(28-20-26-72-78(9,10)66-50-60(82)36-44-68(66)84(72)14-2)86(48-46-54(5)6)70-42-34-58-22-16-18-24-64(58)76(70)80;1-7-43-71-55-23-13-15-25-59(55)74-63(71)29-17-27-61-67(3,65-53-21-11-9-19-49(53)35-41-57(65)69(61)5)45-47-31-37-51(38-32-47)73-52-39-33-48(34-40-52)46-68(4)62(70(6)58-42-36-50-20-10-12-22-54(50)66(58)68)28-18-30-64-72(44-8-2)56-24-14-16-26-60(56)75-64/h15-44,49-50,53-54H,13-14,45-48,51-52H2,1-12H3;9-42H,7-8,43-46H2,1-6H3/q2*+2.

What are the key properties of 2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium?

2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium has a molecular weight of 2207.92 g/mol, XLogP of 37.60, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 158227745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).