disodium;2-[5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-(2-nitrophenyl)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonate

C50H53N4Na2O18S5+ — CID 158207010

About disodium;2-[5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-(2-nitrophenyl)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonate

disodium;2-[5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-(2-nitrophenyl)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonate (PubChem CID 158207010) has the molecular formula C50H53N4Na2O18S5+ and a molecular weight of 1204.30 g/mol. Its IUPAC name is disodium;2-[5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-(2-nitrophenyl)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonate.

Molecular Properties

• Compound Name: disodium;2-[5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-(2-nitrophenyl)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonate
• PubChem CID: 158207010
• Molecular Formula: C50H53N4Na2O18S5+
• Molecular Weight: 1204.30 g/mol
• Exact Mass: 1203.17
• IUPAC Name: disodium;2-[5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-(2-nitrophenyl)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonate
• SMILES: CN(CCCC(=O)O)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCS(=O)(=O)O)C(=CC=C(C=CC1=[N+](CCCS(=O)(=O)O)c2ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c2C1(C)C)c1ccccc1[N+](=O)[O-])C3(C)C.[Na+].[Na+]
• InChI: InChI=1S/C50H54N4O18S5.2Na/c1-49(2)44(52(26-10-28-73(59,60)61)40-21-19-35-37(47(40)49)13-8-15-42(35)75(65,66)51(5)25-9-16-46(55)56)23-17-32(34-12-6-7-14-39(34)54(57)58)18-24-45-50(3,4)48-38-30-33(76(67,68)69)31-43(77(70,71)72)36(38)20-22-41(48)53(45)27-11-29-74(62,63)64;;/h6-8,12-15,17-24,30-31H,9-11,16,25-29H2,1-5H3,(H4-,55,56,59,60,61,62,63,64,67,68,69,70,71,72);;/q;2*+1/p-1
• InChIKey: GBPROLNZRWHBEH-UHFFFAOYSA-M
• XLogP: 0.46
• TPSA: 347.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.30
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 disodium;2-[5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-(2-nitrophenyl)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonate?

The IUPAC name of disodium;2-[5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-(2-nitrophenyl)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonate (CID 158207010) is disodium;2-[5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-(2-nitrophenyl)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonate.

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

The canonical SMILES for disodium;2-[5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-(2-nitrophenyl)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonate is CN(CCCC(=O)O)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCS(=O)(=O)O)C(=CC=C(C=CC1=[N+](CCCS(=O)(=O)O)c2ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c2C1(C)C)c1ccccc1[N+](=O)[O-])C3(C)C.[Na+].[Na+].

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

The InChIKey is GBPROLNZRWHBEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H54N4O18S5.2Na/c1-49(2)44(52(26-10-28-73(59,60)61)40-21-19-35-37(47(40)49)13-8-15-42(35)75(65,66)51(5)25-9-16-46(55)56)23-17-32(34-12-6-7-14-39(34)54(57)58)18-24-45-50(3,4)48-38-30-33(76(67,68)69)31-43(77(70,71)72)36(38)20-22-41(48)53(45)27-11-29-74(62,63)64;;/h6-8,12-15,17-24,30-31H,9-11,16,25-29H2,1-5H3,(H4-,55,56,59,60,61,62,63,64,67,68,69,70,71,72);;/q;2*+1/p-1.

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

disodium;2-[5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-(2-nitrophenyl)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonate has a molecular weight of 1204.30 g/mol, XLogP of 0.46, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-(2-nitrophenyl)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonate is sourced from PubChem (CID 158207010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).