2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylbenzo[e]indole-5,8-disulfonate

C50H61N2O20S4-3 — CID 161235090

About 2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylbenzo[e]indole-5,8-disulfonate

2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylbenzo[e]indole-5,8-disulfonate (PubChem CID 161235090) has the molecular formula C50H61N2O20S4-3 and a molecular weight of 1138.30 g/mol. Its IUPAC name is 2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylbenzo[e]indole-5,8-disulfonate.

Molecular Properties

• Compound Name: 2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylbenzo[e]indole-5,8-disulfonate
• PubChem CID: 161235090
• Molecular Formula: C50H61N2O20S4-3
• Molecular Weight: 1138.30 g/mol
• Exact Mass: 1137.27
• IUPAC Name: 2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylbenzo[e]indole-5,8-disulfonate
• SMILES: COCCOCCOCCOCCC1(C)C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)N(CCOCCOC)c2cc(S(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3c21
• InChI: InChI=1S/C50H64N2O20S4/c1-49(2)44(51(18-8-6-7-12-46(53)54)40-16-15-37-38(47(40)49)31-35(74(58,59)60)32-42(37)75(61,62)63)10-9-11-45-50(3,17-20-69-26-27-72-29-28-71-25-23-68-5)48-39-30-34(73(55,56)57)13-14-36(39)43(76(64,65)66)33-41(48)52(45)19-21-70-24-22-67-4/h9-11,13-16,30-33H,6-8,12,17-29H2,1-5H3,(H4-,53,54,55,56,57,58,59,60,61,62,63,64,65,66)/p-3
• InChIKey: UZGJWQVEJKLIHO-UHFFFAOYSA-K
• XLogP: 4.60
• TPSA: 327.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.30
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylbenzo[e]indole-5,8-disulfonate?

The IUPAC name of 2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylbenzo[e]indole-5,8-disulfonate (CID 161235090) is 2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylbenzo[e]indole-5,8-disulfonate.

What is the SMILES notation for 2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylbenzo[e]indole-5,8-disulfonate?

The canonical SMILES for 2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylbenzo[e]indole-5,8-disulfonate is COCCOCCOCCOCCC1(C)C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)N(CCOCCOC)c2cc(S(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3c21.

What is the InChIKey of 2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylbenzo[e]indole-5,8-disulfonate?

The InChIKey is UZGJWQVEJKLIHO-UHFFFAOYSA-K. The full InChI is InChI=1S/C50H64N2O20S4/c1-49(2)44(51(18-8-6-7-12-46(53)54)40-16-15-37-38(47(40)49)31-35(74(58,59)60)32-42(37)75(61,62)63)10-9-11-45-50(3,17-20-69-26-27-72-29-28-71-25-23-68-5)48-39-30-34(73(55,56)57)13-14-36(39)43(76(64,65)66)33-41(48)52(45)19-21-70-24-22-67-4/h9-11,13-16,30-33H,6-8,12,17-29H2,1-5H3,(H4-,53,54,55,56,57,58,59,60,61,62,63,64,65,66)/p-3.

What are the key properties of 2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylbenzo[e]indole-5,8-disulfonate?

2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylbenzo[e]indole-5,8-disulfonate has a molecular weight of 1138.30 g/mol, XLogP of 4.60, 30 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylbenzo[e]indole-5,8-disulfonate is sourced from PubChem (CID 161235090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).