3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid

C58H66N3O4S+ — CID 158649187

About 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid

3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid (PubChem CID 158649187) has the molecular formula C58H66N3O4S+ and a molecular weight of 901.25 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid
• PubChem CID: 158649187
• Molecular Formula: C58H66N3O4S+
• Molecular Weight: 901.25 g/mol
• Exact Mass: 900.48
• IUPAC Name: 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid
• SMILES: C=C(C)C(=C)NCCc1ccc(OC2=C(/C=C/C3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)cc1
• InChI: InChI=1S/C58H65N3O4S/c1-9-10-37-60-50-31-25-43-17-11-13-21-48(43)54(50)57(5,6)52(60)33-27-45-19-15-20-46(56(45)65-47-29-23-42(24-30-47)35-36-59-41(4)40(2)3)28-34-53-58(7,8)55-49-22-14-12-18-44(49)26-32-51(55)61(53)38-16-39-66(62,63)64/h11-14,17-18,21-34,59H,2,4,9-10,15-16,19-20,35-39H2,1,3,5-8H3/p+1
• InChIKey: YBNNZWXAKDLANB-UHFFFAOYSA-O
• XLogP: 13.35
• TPSA: 81.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.25
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'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-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid (CID 158649187) is 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid is C=C(C)C(=C)NCCc1ccc(OC2=C(/C=C/C3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)cc1.

What is the InChIKey of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid?

The InChIKey is YBNNZWXAKDLANB-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H65N3O4S/c1-9-10-37-60-50-31-25-43-17-11-13-21-48(43)54(50)57(5,6)52(60)33-27-45-19-15-20-46(56(45)65-47-29-23-42(24-30-47)35-36-59-41(4)40(2)3)28-34-53-58(7,8)55-49-22-14-12-18-44(49)26-32-51(55)61(53)38-16-39-66(62,63)64/h11-14,17-18,21-34,59H,2,4,9-10,15-16,19-20,35-39H2,1,3,5-8H3/p+1.

What are the key properties of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid has a molecular weight of 901.25 g/mol, XLogP of 13.35, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 158649187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).