(2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid

C55H68N3O10S3+ — CID 159147331

About (2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid

(2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid (PubChem CID 159147331) has the molecular formula C55H68N3O10S3+ and a molecular weight of 1027.36 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
• PubChem CID: 159147331
• Molecular Formula: C55H68N3O10S3+
• Molecular Weight: 1027.36 g/mol
• Exact Mass: 1026.41
• IUPAC Name: (2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
• SMILES: C#CCOC1CC(/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccc4cc(C)ccc4c3C2(C)C)=C(CCCNCC)/C(=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)C1
• InChI: InChI=1S/C55H67N3O10S3/c1-8-31-68-43-35-40(19-26-50-54(4,5)52-46-22-16-38(3)34-39(46)17-24-48(52)57(50)29-10-12-32-69(59,60)61)45(15-14-28-56-9-2)41(36-43)20-27-51-55(6,7)53-47-23-21-44(71(65,66)67)37-42(47)18-25-49(53)58(51)30-11-13-33-70(62,63)64/h1,16-27,34,37,43,56H,9-15,28-33,35-36H2,2-7H3,(H2-,59,60,61,62,63,64,65,66,67)/p+1
• InChIKey: INHQDTQUGCPZFR-UHFFFAOYSA-O
• XLogP: 9.92
• TPSA: 190.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.36
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid?

The IUPAC name of (2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid (CID 159147331) is (2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid is C#CCOC1CC(/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccc4cc(C)ccc4c3C2(C)C)=C(CCCNCC)/C(=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)C1.

What is the InChIKey of (2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid?

The InChIKey is INHQDTQUGCPZFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H67N3O10S3/c1-8-31-68-43-35-40(19-26-50-54(4,5)52-46-22-16-38(3)34-39(46)17-24-48(52)57(50)29-10-12-32-69(59,60)61)45(15-14-28-56-9-2)41(36-43)20-27-51-55(6,7)53-47-23-21-44(71(65,66)67)37-42(47)18-25-49(53)58(51)30-11-13-33-70(62,63)64/h1,16-27,34,37,43,56H,9-15,28-33,35-36H2,2-7H3,(H2-,59,60,61,62,63,64,65,66,67)/p+1.

What are the key properties of (2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid?

(2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid has a molecular weight of 1027.36 g/mol, XLogP of 9.92, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-[3-(ethylamino)propyl]-5-prop-2-ynoxy-3-[(E)-2-[1,1,7-trimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid is sourced from PubChem (CID 159147331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).