(2E)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

C56H75N3O14S4 — CID 159885928

About (2E)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

(2E)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (PubChem CID 159885928) has the molecular formula C56H75N3O14S4 and a molecular weight of 1142.49 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• PubChem CID: 159885928
• Molecular Formula: C56H75N3O14S4
• Molecular Weight: 1142.49 g/mol
• Exact Mass: 1141.41
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• SMILES: CCCCCCCNC(=O)CCCCCCC(=O)CCCCCN1/C(=C/C=C/C=C/C2N(CCCS(=O)(=O)O)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C56H75N3O14S4/c1-6-7-8-11-19-33-57-52(61)26-18-10-9-14-22-41(60)23-15-13-20-34-58-48-32-30-44-46(38-43(76(68,69)70)39-49(44)77(71,72)73)54(48)56(4,5)51(58)25-17-12-16-24-50-55(2,3)53-45-37-42(75(65,66)67)29-27-40(45)28-31-47(53)59(50)35-21-36-74(62,63)64/h12,16-17,24-25,27-32,37-39,50H,6-11,13-15,18-23,26,33-36H2,1-5H3,(H,57,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)/b17-12+,24-16+,51-25+
• InChIKey: SSSGNHUKXCBWJY-PXPIEBIJSA-N
• XLogP: 10.83
• TPSA: 270.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.49
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (CID 159885928) is (2E)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is CCCCCCCNC(=O)CCCCCCC(=O)CCCCCN1/C(=C/C=C/C=C/C2N(CCCS(=O)(=O)O)c3ccc4ccc(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)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The InChIKey is SSSGNHUKXCBWJY-PXPIEBIJSA-N. The full InChI is InChI=1S/C56H75N3O14S4/c1-6-7-8-11-19-33-57-52(61)26-18-10-9-14-22-41(60)23-15-13-20-34-58-48-32-30-44-46(38-43(76(68,69)70)39-49(44)77(71,72)73)54(48)56(4,5)51(58)25-17-12-16-24-50-55(2,3)53-45-37-42(75(65,66)67)29-27-40(45)28-31-47(53)59(50)35-21-36-74(62,63)64/h12,16-17,24-25,27-32,37-39,50H,6-11,13-15,18-23,26,33-36H2,1-5H3,(H,57,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)/b17-12+,24-16+,51-25+.

What are the key properties of (2E)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

(2E)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid has a molecular weight of 1142.49 g/mol, XLogP of 10.83, 29 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 159885928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).