(2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid

C51H61N4O13S4+ — CID 91278512

About (2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid

(2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid (PubChem CID 91278512) has the molecular formula C51H61N4O13S4+ and a molecular weight of 1066.33 g/mol. Its IUPAC name is (2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid
• PubChem CID: 91278512
• Molecular Formula: C51H61N4O13S4+
• Molecular Weight: 1066.33 g/mol
• Exact Mass: 1065.31
• IUPAC Name: (2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid
• SMILES: CC(=O)N1CC[N+](=C2C(=CC=C3N(CCC(C)S(=O)(=O)O)c4ccc5cc(SOOO)ccc5c4C3(C)C)CCC2=C/C=C2/N(CCC(C)S(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)CC1
• InChI: InChI=1S/C51H60N4O13S4/c1-32(70(58,59)60)22-24-54-43-18-10-37-30-39(69-68-67-57)14-16-41(37)47(43)50(4,5)45(54)20-12-35-8-9-36(49(35)53-28-26-52(27-29-53)34(3)56)13-21-46-51(6,7)48-42-17-15-40(72(64,65)66)31-38(42)11-19-44(48)55(46)25-23-33(2)71(61,62)63/h10-21,30-33H,8-9,22-29H2,1-7H3,(H3-,57,58,59,60,61,62,63,64,65,66)/p+1
• InChIKey: LXUWGGSFGIUOKQ-UHFFFAOYSA-O
• XLogP: 8.63
• TPSA: 231.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.33
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 (2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid?

The IUPAC name of (2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid (CID 91278512) is (2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid.

What is the SMILES notation for (2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid?

The canonical SMILES for (2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid is CC(=O)N1CC[N+](=C2C(=CC=C3N(CCC(C)S(=O)(=O)O)c4ccc5cc(SOOO)ccc5c4C3(C)C)CCC2=C/C=C2/N(CCC(C)S(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)CC1.

What is the InChIKey of (2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid?

The InChIKey is LXUWGGSFGIUOKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H60N4O13S4/c1-32(70(58,59)60)22-24-54-43-18-10-37-30-39(69-68-67-57)14-16-41(37)47(43)50(4,5)45(54)20-12-35-8-9-36(49(35)53-28-26-52(27-29-53)34(3)56)13-21-46-51(6,7)48-42-17-15-40(72(64,65)66)31-38(42)11-19-44(48)55(46)25-23-33(2)71(61,62)63/h10-21,30-33H,8-9,22-29H2,1-7H3,(H3-,57,58,59,60,61,62,63,64,65,66)/p+1.

What are the key properties of (2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid?

(2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid has a molecular weight of 1066.33 g/mol, XLogP of 8.63, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid is sourced from PubChem (CID 91278512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).