(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

C40H40N2O17S5-4 — CID 140871005

About (2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (PubChem CID 140871005) has the molecular formula C40H40N2O17S5-4 and a molecular weight of 981.09 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• PubChem CID: 140871005
• Molecular Formula: C40H40N2O17S5-4
• Molecular Weight: 981.09 g/mol
• Exact Mass: 980.10
• IUPAC Name: (2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• SMILES: CN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C40H44N2O17S5/c1-39(2)34(42(18-7-5-6-12-36(43)44)31-16-14-26-28(37(31)39)20-24(61(48,49)50)22-32(26)63(54,55)56)10-8-11-35-40(3,17-9-19-60(45,46)47)38-29-21-25(62(51,52)53)23-33(64(57,58)59)27(29)13-15-30(38)41(35)4/h8,10-11,13-16,20-23H,5-7,9,12,17-19H2,1-4H3,(H5-,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59)/p-4
• InChIKey: PNMILCRIJALJGP-UHFFFAOYSA-J
• XLogP: 3.80
• TPSA: 329.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.09
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The IUPAC name of (2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (CID 140871005) is (2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is CN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.

What is the InChIKey of (2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The InChIKey is PNMILCRIJALJGP-UHFFFAOYSA-J. The full InChI is InChI=1S/C40H44N2O17S5/c1-39(2)34(42(18-7-5-6-12-36(43)44)31-16-14-26-28(37(31)39)20-24(61(48,49)50)22-32(26)63(54,55)56)10-8-11-35-40(3,17-9-19-60(45,46)47)38-29-21-25(62(51,52)53)23-33(64(57,58)59)27(29)13-15-30(38)41(35)4/h8,10-11,13-16,20-23H,5-7,9,12,17-19H2,1-4H3,(H5-,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59)/p-4.

What are the key properties of (2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate has a molecular weight of 981.09 g/mol, XLogP of 3.80, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 140871005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).