(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-bis(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate

C46H49N2O16S4-3 — CID 140616071

About (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-bis(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate

(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-bis(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate (PubChem CID 140616071) has the molecular formula C46H49N2O16S4-3 and a molecular weight of 1014.16 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-bis(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-bis(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate
• PubChem CID: 140616071
• Molecular Formula: C46H49N2O16S4-3
• Molecular Weight: 1014.16 g/mol
• Exact Mass: 1013.20
• IUPAC Name: (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-bis(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate
• SMILES: COCCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCOC)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C46H52N2O16S4/c1-45(2)40(47(22-13-9-12-16-42(49)50)36-19-17-32-34(43(36)45)26-30(65(51,52)53)28-38(32)67(57,58)59)14-10-7-6-8-11-15-41-46(3,21-24-63-4)44-35-27-31(66(54,55)56)29-39(68(60,61)62)33(35)18-20-37(44)48(41)23-25-64-5/h6-8,10-11,14-15,17-20,26-29H,9,12-13,16,21-25H2,1-5H3,(H4-,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/p-3
• InChIKey: YMKPAABYFUSWTM-UHFFFAOYSA-K
• XLogP: 5.64
• TPSA: 290.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.16
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-bis(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate?

The IUPAC name of (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-bis(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate (CID 140616071) is (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-bis(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate.

What is the SMILES notation for (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-bis(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate?

The canonical SMILES for (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-bis(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate is COCCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCOC)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.

What is the InChIKey of (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-bis(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate?

The InChIKey is YMKPAABYFUSWTM-UHFFFAOYSA-K. The full InChI is InChI=1S/C46H52N2O16S4/c1-45(2)40(47(22-13-9-12-16-42(49)50)36-19-17-32-34(43(36)45)26-30(65(51,52)53)28-38(32)67(57,58)59)14-10-7-6-8-11-15-41-46(3,21-24-63-4)44-35-27-31(66(54,55)56)29-39(68(60,61)62)33(35)18-20-37(44)48(41)23-25-64-5/h6-8,10-11,14-15,17-20,26-29H,9,12-13,16,21-25H2,1-5H3,(H4-,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/p-3.

What are the key properties of (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-bis(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate?

(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-bis(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate has a molecular weight of 1014.16 g/mol, XLogP of 5.64, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-bis(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 140616071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).