(2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

C47H57N3O13S4-2 — CID 157374474

About (2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

(2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 157374474) has the molecular formula C47H57N3O13S4-2 and a molecular weight of 1000.25 g/mol. Its IUPAC name is (2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: (2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 157374474
• Molecular Formula: C47H57N3O13S4-2
• Molecular Weight: 1000.25 g/mol
• Exact Mass: 999.28
• IUPAC Name: (2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
• SMILES: C/C=C/C=C/C=C1/N(CCCC)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c2C1(C)C.CC1=[N+](CCCS(=O)(=O)[O-])c2ccc3c(S(=O)(=O)N(C)CCCC(=O)O)cccc3c2C1(C)C
• InChI: InChI=1S/C24H29NO6S2.C23H30N2O7S2/c1-5-7-9-10-11-22-24(3,4)23-19-15-17(32(26,27)28)16-21(33(29,30)31)18(19)12-13-20(23)25(22)14-8-6-2;1-16-23(2,3)22-18-8-5-9-20(34(31,32)24(4)13-6-10-21(26)27)17(18)11-12-19(22)25(16)14-7-15-33(28,29)30/h5,7,9-13,15-16H,6,8,14H2,1-4H3,(H,26,27,28)(H,29,30,31);5,8-9,11-12H,6-7,10,13-15H2,1-4H3,(H-,26,27,28,29,30)/p-2/b7-5+,10-9+,22-11+
• InChIKey: BKDSPEFXSXJVAN-AIKOSBQKSA-L
• XLogP: 7.22
• TPSA: 252.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.25
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of (2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (CID 157374474) is (2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for (2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for (2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is C/C=C/C=C/C=C1/N(CCCC)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c2C1(C)C.CC1=[N+](CCCS(=O)(=O)[O-])c2ccc3c(S(=O)(=O)N(C)CCCC(=O)O)cccc3c2C1(C)C.

What is the InChIKey of (2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is BKDSPEFXSXJVAN-AIKOSBQKSA-L. The full InChI is InChI=1S/C24H29NO6S2.C23H30N2O7S2/c1-5-7-9-10-11-22-24(3,4)23-19-15-17(32(26,27)28)16-21(33(29,30)31)18(19)12-13-20(23)25(22)14-8-6-2;1-16-23(2,3)22-18-8-5-9-20(34(31,32)24(4)13-6-10-21(26)27)17(18)11-12-19(22)25(16)14-7-15-33(28,29)30/h5,7,9-13,15-16H,6,8,14H2,1-4H3,(H,26,27,28)(H,29,30,31);5,8-9,11-12H,6-7,10,13-15H2,1-4H3,(H-,26,27,28,29,30)/p-2/b7-5+,10-9+,22-11+;.

What are the key properties of (2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

(2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 1000.25 g/mol, XLogP of 7.22, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 157374474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).