trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate

C44H48N3Na3O13S4 — CID 58331108

About trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate

trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate (PubChem CID 58331108) has the molecular formula C44H48N3Na3O13S4 and a molecular weight of 1024.11 g/mol. Its IUPAC name is trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate.

Molecular Properties

• Compound Name: trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate
• PubChem CID: 58331108
• Molecular Formula: C44H48N3Na3O13S4
• Molecular Weight: 1024.11 g/mol
• Exact Mass: 1023.18
• IUPAC Name: trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate
• SMILES: [CH2-]CC[N+]1=C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)N(C)CCCC(=O)O)cccc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C44H51N3O13S4.3Na/c1-7-23-46-35-22-20-31-33(27-29(63(55,56)57)28-37(31)64(58,59)60)42(35)44(4,5)38(46)16-9-8-10-17-39-43(2,3)41-32-14-11-15-36(62(53,54)45(6)24-12-18-40(48)49)30(32)19-21-34(41)47(39)25-13-26-61(50,51)52;;;/h8-11,14-17,19-22,27-28H,1,7,12-13,18,23-26H2,2-6H3,(H,48,49)(H,50,51,52)(H,55,56,57)(H,58,59,60);;;/q;3*+1/p-3
• InChIKey: ABNDZTAZQCUHSM-UHFFFAOYSA-K
• XLogP: -3.37
• TPSA: 252.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.11
LogP ≤ 5	-3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate?

The IUPAC name of trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate (CID 58331108) is trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate.

What is the SMILES notation for trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate?

The canonical SMILES for trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate is [CH2-]CC[N+]1=C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)N(C)CCCC(=O)O)cccc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate?

The InChIKey is ABNDZTAZQCUHSM-UHFFFAOYSA-K. The full InChI is InChI=1S/C44H51N3O13S4.3Na/c1-7-23-46-35-22-20-31-33(27-29(63(55,56)57)28-37(31)64(58,59)60)42(35)44(4,5)38(46)16-9-8-10-17-39-43(2,3)41-32-14-11-15-36(62(53,54)45(6)24-12-18-40(48)49)30(32)19-21-34(41)47(39)25-13-26-61(50,51)52;;;/h8-11,14-17,19-22,27-28H,1,7,12-13,18,23-26H2,2-6H3,(H,48,49)(H,50,51,52)(H,55,56,57)(H,58,59,60);;;/q;3*+1/p-3.

What are the key properties of trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate?

trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate has a molecular weight of 1024.11 g/mol, XLogP of -3.37, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate is sourced from PubChem (CID 58331108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).