2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium

C65H58N4S2+2 — CID 89424735

About 2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium

2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 89424735) has the molecular formula C65H58N4S2+2 and a molecular weight of 959.34 g/mol. Its IUPAC name is 2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
• PubChem CID: 89424735
• Molecular Formula: C65H58N4S2+2
• Molecular Weight: 959.34 g/mol
• Exact Mass: 958.41
• IUPAC Name: 2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
• SMILES: CN1/C(=C/C=C/c2sc3ccccc3[n+]2C)C(C)(Cc2ccc(Cc3ccc(CC4(C)/C(=C\C=C\c5sc6ccccc6[n+]5C)N(C)c5ccc6ccccc6c54)cc3)cc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C65H58N4S2/c1-64(58(25-15-27-60-68(5)52-21-11-13-23-56(52)70-60)66(3)54-39-37-48-17-7-9-19-50(48)62(54)64)42-46-33-29-44(30-34-46)41-45-31-35-47(36-32-45)43-65(2)59(26-16-28-61-69(6)53-22-12-14-24-57(53)71-61)67(4)55-40-38-49-18-8-10-20-51(49)63(55)65/h7-40H,41-43H2,1-6H3/q+2
• InChIKey: DUSXQXAMDGCUKM-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 14.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.34
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?

The IUPAC name of 2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium (CID 89424735) is 2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium.

What is the SMILES notation for 2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?

The canonical SMILES for 2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium is CN1/C(=C/C=C/c2sc3ccccc3[n+]2C)C(C)(Cc2ccc(Cc3ccc(CC4(C)/C(=C\C=C\c5sc6ccccc6[n+]5C)N(C)c5ccc6ccccc6c54)cc3)cc2)c2c1ccc1ccccc21.

What is the InChIKey of 2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?

The InChIKey is DUSXQXAMDGCUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H58N4S2/c1-64(58(25-15-27-60-68(5)52-21-11-13-23-56(52)70-60)66(3)54-39-37-48-17-7-9-19-50(48)62(54)64)42-46-33-29-44(30-34-46)41-45-31-35-47(36-32-45)43-65(2)59(26-16-28-61-69(6)53-22-12-14-24-57(53)71-61)67(4)55-40-38-49-18-8-10-20-51(49)63(55)65/h7-40H,41-43H2,1-6H3/q+2.

What are the key properties of 2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?

2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 959.34 g/mol, XLogP of 14.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3E)-3-[1-[[4-[[4-[[(2E)-1,3-dimethyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 89424735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).