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

C44H48N2O19S5-4 — CID 146698398

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

2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (PubChem CID 146698398) has the molecular formula C44H48N2O19S5-4 and a molecular weight of 1069.20 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]-3-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-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]-3-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• PubChem CID: 146698398
• Molecular Formula: C44H48N2O19S5-4
• Molecular Weight: 1069.20 g/mol
• Exact Mass: 1068.15
• IUPAC Name: 2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• SMILES: COCCOCCN1C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C44H52N2O19S5/c1-43(2)38(45(18-7-5-6-12-40(47)48)34-15-13-30-32(41(34)43)24-28(67(52,53)54)26-36(30)69(58,59)60)10-8-11-39-44(3,17-9-23-66(49,50)51)42-33-25-29(68(55,56)57)27-37(70(61,62)63)31(33)14-16-35(42)46(39)19-20-65-22-21-64-4/h8,10-11,13-16,24-27H,5-7,9,12,17-23H2,1-4H3,(H5-,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63)/p-4
• InChIKey: QSDBSUSOOQMCSS-UHFFFAOYSA-J
• XLogP: 3.84
• TPSA: 348.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.20
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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]-3-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-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]-3-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (CID 146698398) is 2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-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]-3-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-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]-3-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is COCCOCCN1C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.

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]-3-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The InChIKey is QSDBSUSOOQMCSS-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H52N2O19S5/c1-43(2)38(45(18-7-5-6-12-40(47)48)34-15-13-30-32(41(34)43)24-28(67(52,53)54)26-36(30)69(58,59)60)10-8-11-39-44(3,17-9-23-66(49,50)51)42-33-25-29(68(55,56)57)27-37(70(61,62)63)31(33)14-16-35(42)46(39)19-20-65-22-21-64-4/h8,10-11,13-16,24-27H,5-7,9,12,17-23H2,1-4H3,(H5-,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63)/p-4.

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]-3-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate has a molecular weight of 1069.20 g/mol, XLogP of 3.84, 22 rotatable bonds, 1 hydrogen bond donors, and 19 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]-3-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 146698398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).