sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate

C43H44ClN2NaO5S2 — CID 59103386

About sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate

sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate (PubChem CID 59103386) has the molecular formula C43H44ClN2NaO5S2 and a molecular weight of 791.41 g/mol. Its IUPAC name is sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate.

Molecular Properties

• Compound Name: sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate
• PubChem CID: 59103386
• Molecular Formula: C43H44ClN2NaO5S2
• Molecular Weight: 791.41 g/mol
• Exact Mass: 790.23
• IUPAC Name: sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCS(=O)[O-])c2ccc3ccccc3c21.[Na+]
• InChI: InChI=1S/C43H45ClN2O5S2.Na/c1-42(2)37(45(25-10-27-52(47)48)35-21-17-29-11-5-7-15-33(29)39(35)42)23-19-31-13-9-14-32(41(31)44)20-24-38-43(3,4)40-34-16-8-6-12-30(34)18-22-36(40)46(38)26-28-53(49,50)51;/h5-8,11-12,15-24H,9-10,13-14,25-28H2,1-4H3,(H-,47,48,49,50,51);/q;+1/p-1
• InChIKey: BHYVUCCEKIOBIT-UHFFFAOYSA-M
• XLogP: 6.03
• TPSA: 103.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.41
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate?

The IUPAC name of sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate (CID 59103386) is sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate.

What is the SMILES notation for sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate?

The canonical SMILES for sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCS(=O)[O-])c2ccc3ccccc3c21.[Na+].

What is the InChIKey of sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate?

The InChIKey is BHYVUCCEKIOBIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H45ClN2O5S2.Na/c1-42(2)37(45(25-10-27-52(47)48)35-21-17-29-11-5-7-15-33(29)39(35)42)23-19-31-13-9-14-32(41(31)44)20-24-38-43(3,4)40-34-16-8-6-12-30(34)18-22-36(40)46(38)26-28-53(49,50)51;/h5-8,11-12,15-24H,9-10,13-14,25-28H2,1-4H3,(H-,47,48,49,50,51);/q;+1/p-1.

What are the key properties of sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate?

sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate has a molecular weight of 791.41 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate is sourced from PubChem (CID 59103386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).