4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate

C53H56N2O7S2 — CID 170179644

About 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate (PubChem CID 170179644) has the molecular formula C53H56N2O7S2 and a molecular weight of 897.17 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate
• PubChem CID: 170179644
• Molecular Formula: C53H56N2O7S2
• Molecular Weight: 897.17 g/mol
• Exact Mass: 896.35
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(C=O)cc3)/C(=C/C=C3/N(CCCCS(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc3ccccc3c21
• InChI: InChI=1S/C53H56N2O7S2/c1-52(2)47(54(32-9-11-34-63(57)58)45-28-22-38-14-5-7-18-43(38)49(45)52)30-24-40-16-13-17-41(51(40)62-42-26-20-37(36-56)21-27-42)25-31-48-53(3,4)50-44-19-8-6-15-39(44)23-29-46(50)55(48)33-10-12-35-64(59,60)61/h5-8,14-15,18-31,36H,9-13,16-17,32-35H2,1-4H3,(H-,57,58,59,60,61)
• InChIKey: CABAZVCELXHWQI-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 127.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.17
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate (CID 170179644) is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate is CC1(C)C(/C=C/C2=C(Oc3ccc(C=O)cc3)/C(=C/C=C3/N(CCCCS(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc3ccccc3c21.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate?

The InChIKey is CABAZVCELXHWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56N2O7S2/c1-52(2)47(54(32-9-11-34-63(57)58)45-28-22-38-14-5-7-18-43(38)49(45)52)30-24-40-16-13-17-41(51(40)62-42-26-20-37(36-56)21-27-42)25-31-48-53(3,4)50-44-19-8-6-15-39(44)23-29-46(50)55(48)33-10-12-35-64(59,60)61/h5-8,14-15,18-31,36H,9-13,16-17,32-35H2,1-4H3,(H-,57,58,59,60,61).

What are the key properties of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate?

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate has a molecular weight of 897.17 g/mol, XLogP of 11.19, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate is sourced from PubChem (CID 170179644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).