3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

C43H45ClN2O6S2 — CID 59267103

About 3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 59267103) has the molecular formula C43H45ClN2O6S2 and a molecular weight of 785.43 g/mol. Its IUPAC name is 3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 59267103
• Molecular Formula: C43H45ClN2O6S2
• Molecular Weight: 785.43 g/mol
• Exact Mass: 784.24
• IUPAC Name: 3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CC1(C)C(=CC=C2CCC(C=CC3=[N+](CCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccc3ccccc3c21
• InChI: InChI=1S/C43H45ClN2O6S2/c1-42(2)37(45(25-9-27-53(47,48)49)35-21-17-29-11-5-7-13-33(29)39(35)42)23-19-31-15-16-32(41(31)44)20-24-38-43(3,4)40-34-14-8-6-12-30(34)18-22-36(40)46(38)26-10-28-54(50,51)52/h5-8,11-14,17-24H,9-10,15-16,25-28H2,1-4H3,(H-,47,48,49,50,51,52)
• InChIKey: VGJICXSATJDGMW-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 117.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.43
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (CID 59267103) is 3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is CC1(C)C(=CC=C2CCC(C=CC3=[N+](CCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccc3ccccc3c21.

What is the InChIKey of 3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is VGJICXSATJDGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45ClN2O6S2/c1-42(2)37(45(25-9-27-53(47,48)49)35-21-17-29-11-5-7-13-33(29)39(35)42)23-19-31-15-16-32(41(31)44)20-24-38-43(3,4)40-34-14-8-6-12-30(34)18-22-36(40)46(38)26-10-28-54(50,51)52/h5-8,11-14,17-24H,9-10,15-16,25-28H2,1-4H3,(H-,47,48,49,50,51,52).

What are the key properties of 3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 785.43 g/mol, XLogP of 9.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59267103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).