(2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid

C37H39N2O15S5+ — CID 176555540

About (2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid

(2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid (PubChem CID 176555540) has the molecular formula C37H39N2O15S5+ and a molecular weight of 912.05 g/mol. Its IUPAC name is (2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: (2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid
• PubChem CID: 176555540
• Molecular Formula: C37H39N2O15S5+
• Molecular Weight: 912.05 g/mol
• Exact Mass: 911.09
• IUPAC Name: (2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid
• SMILES: C[N+]1=C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C37H38N2O15S5/c1-36(2)32(38(5)28-14-12-24-26(34(28)36)18-22(56(43,44)45)20-30(24)58(49,50)51)10-7-6-8-11-33-37(3,4)35-27-19-23(57(46,47)48)21-31(59(52,53)54)25(27)13-15-29(35)39(33)16-9-17-55(40,41)42/h6-8,10-15,18-21H,9,16-17H2,1-5H3,(H4-,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54)/p+1
• InChIKey: RVPHMATUEHGCHD-UHFFFAOYSA-O
• XLogP: 5.06
• TPSA: 278.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.05
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid?

The IUPAC name of (2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid (CID 176555540) is (2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for (2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for (2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid is C[N+]1=C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of (2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid?

The InChIKey is RVPHMATUEHGCHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H38N2O15S5/c1-36(2)32(38(5)28-14-12-24-26(34(28)36)18-22(56(43,44)45)20-30(24)58(49,50)51)10-7-6-8-11-33-37(3,4)35-27-19-23(57(46,47)48)21-31(59(52,53)54)25(27)13-15-29(35)39(33)16-9-17-55(40,41)42/h6-8,10-15,18-21H,9,16-17H2,1-5H3,(H4-,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54)/p+1.

What are the key properties of (2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid?

(2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid has a molecular weight of 912.05 g/mol, XLogP of 5.06, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 176555540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).