6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

C45H56N3O18S5+ — CID 123524058

About 6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (PubChem CID 123524058) has the molecular formula C45H56N3O18S5+ and a molecular weight of 1087.28 g/mol. Its IUPAC name is 6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• PubChem CID: 123524058
• Molecular Formula: C45H56N3O18S5+
• Molecular Weight: 1087.28 g/mol
• Exact Mass: 1086.22
• IUPAC Name: 6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• SMILES: COCCNS(=O)(=O)c1cc(S(=O)(=O)O)c2ccc3c(c2c1)C(C)(CCCS(=O)(=O)O)C(=CC=CC1=[N+](CCCCCC(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)N3CCOC
• InChI: InChI=1S/C45H55N3O18S5/c1-44(2)39(47(20-8-6-7-13-41(49)50)35-16-14-31-33(42(35)44)26-30(69(56,57)58)28-38(31)71(62,63)64)11-9-12-40-45(3,18-10-24-67(51,52)53)43-34-25-29(68(54,55)46-19-22-65-4)27-37(70(59,60)61)32(34)15-17-36(43)48(40)21-23-66-5/h9,11-12,14-17,25-28,46H,6-8,10,13,18-24H2,1-5H3,(H4-,49,50,51,52,53,56,57,58,59,60,61,62,63,64)/p+1
• InChIKey: VGMNNGLPANJASC-UHFFFAOYSA-O
• XLogP: 5.21
• TPSA: 325.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1087.28
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (CID 123524058) is 6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is COCCNS(=O)(=O)c1cc(S(=O)(=O)O)c2ccc3c(c2c1)C(C)(CCCS(=O)(=O)O)C(=CC=CC1=[N+](CCCCCC(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)N3CCOC.

What is the InChIKey of 6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The InChIKey is VGMNNGLPANJASC-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H55N3O18S5/c1-44(2)39(47(20-8-6-7-13-41(49)50)35-16-14-31-33(42(35)44)26-30(69(56,57)58)28-38(31)71(62,63)64)11-9-12-40-45(3,18-10-24-67(51,52)53)43-34-25-29(68(54,55)46-19-22-65-4)27-37(70(59,60)61)32(34)15-17-36(43)48(40)21-23-66-5/h9,11-12,14-17,25-28,46H,6-8,10,13,18-24H2,1-5H3,(H4-,49,50,51,52,53,56,57,58,59,60,61,62,63,64)/p+1.

What are the key properties of 6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid has a molecular weight of 1087.28 g/mol, XLogP of 5.21, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 123524058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).