2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

C48H49N4O19S6+ — CID 73232966

About 2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (PubChem CID 73232966) has the molecular formula C48H49N4O19S6+ and a molecular weight of 1178.33 g/mol. Its IUPAC name is 2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• PubChem CID: 73232966
• Molecular Formula: C48H49N4O19S6+
• Molecular Weight: 1178.33 g/mol
• Exact Mass: 1177.13
• IUPAC Name: 2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• SMILES: C#CCNC(=O)c1ccc(C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)=CC=C2N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)nc1
• InChI: InChI=1S/C48H48N4O19S6/c1-6-19-49-46(53)30-9-14-37(50-28-30)29(10-17-42-47(2,3)44-35-24-31(74(60,61)62)26-40(76(66,67)68)33(35)12-15-38(44)51(42)20-7-22-72(54,55)56)11-18-43-48(4,5)45-36-25-32(75(63,64)65)27-41(77(69,70)71)34(36)13-16-39(45)52(43)21-8-23-73(57,58)59/h1,9-18,24-28H,7-8,19-23H2,2-5H3,(H6-,49,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71)/p+1
• InChIKey: CVIXOIZJHXYBJO-UHFFFAOYSA-O
• XLogP: 4.99
• TPSA: 374.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.33
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The IUPAC name of 2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (CID 73232966) is 2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

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

The canonical SMILES for 2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is C#CCNC(=O)c1ccc(C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)=CC=C2N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)nc1.

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

The InChIKey is CVIXOIZJHXYBJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H48N4O19S6/c1-6-19-49-46(53)30-9-14-37(50-28-30)29(10-17-42-47(2,3)44-35-24-31(74(60,61)62)26-40(76(66,67)68)33(35)12-15-38(44)51(42)20-7-22-72(54,55)56)11-18-43-48(4,5)45-36-25-32(75(63,64)65)27-41(77(69,70)71)34(36)13-16-39(45)52(43)21-8-23-73(57,58)59/h1,9-18,24-28H,7-8,19-23H2,2-5H3,(H6-,49,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71)/p+1.

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

2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid has a molecular weight of 1178.33 g/mol, XLogP of 4.99, 18 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 73232966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).