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

C68H64N4OS2+2 — CID 158227746

About 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-[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 158227746) has the molecular formula C68H64N4OS2+2 and a molecular weight of 1017.42 g/mol. Its IUPAC name is 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-[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: 158227746
• Molecular Formula: C68H64N4OS2+2
• Molecular Weight: 1017.42 g/mol
• Exact Mass: 1016.45
• IUPAC Name: 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
• InChI: InChI=1S/C68H64N4OS2/c1-7-43-71-55-23-13-15-25-59(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/h9-42H,7-8,43-46H2,1-6H3/q+2
• InChIKey: OGVJJXPNYBVBQH-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 23.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.42
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[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-[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 158227746) is 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-[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-[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.

What is the InChIKey of 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 OGVJJXPNYBVBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64N4OS2/c1-7-43-71-55-23-13-15-25-59(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/h9-42H,7-8,43-46H2,1-6H3/q+2.

What are the key properties of 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-[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 1017.42 g/mol, XLogP of 16.70, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 158227746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).