2-[(1E,3E,5E,7E)-7-[3-(5-carboxypentyl)-1-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate

C45H50N2O15S4 — CID 172722683

About 2-[(1E,3E,5E,7E)-7-[3-(5-carboxypentyl)-1-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate

2-[(1E,3E,5E,7E)-7-[3-(5-carboxypentyl)-1-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate (PubChem CID 172722683) has the molecular formula C45H50N2O15S4 and a molecular weight of 987.16 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-7-[3-(5-carboxypentyl)-1-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E,7E)-7-[3-(5-carboxypentyl)-1-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
• PubChem CID: 172722683
• Molecular Formula: C45H50N2O15S4
• Molecular Weight: 987.16 g/mol
• Exact Mass: 986.21
• IUPAC Name: 2-[(1E,3E,5E,7E)-7-[3-(5-carboxypentyl)-1-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
• SMILES: CC[N+]1=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)CCOC)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C45H50N2O15S4/c1-6-46-35-20-18-31-33(25-29(63(50,51)52)27-37(31)65(56,57)58)42(35)44(2,3)39(46)15-11-8-7-9-12-16-40-45(4,22-24-62-5)43-34-26-30(64(53,54)55)28-38(66(59,60)61)32(34)19-21-36(43)47(40)23-14-10-13-17-41(48)49/h7-9,11-12,15-16,18-21,25-28H,6,10,13-14,17,22-24H2,1-5H3,(H4-,48,49,50,51,52,53,54,55,56,57,58,59,60,61)
• InChIKey: GSODZKUOAKFRLH-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 273.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.16
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	4
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-7-[3-(5-carboxypentyl)-1-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

The IUPAC name of 2-[(1E,3E,5E,7E)-7-[3-(5-carboxypentyl)-1-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate (CID 172722683) is 2-[(1E,3E,5E,7E)-7-[3-(5-carboxypentyl)-1-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate.

What is the SMILES notation for 2-[(1E,3E,5E,7E)-7-[3-(5-carboxypentyl)-1-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

The canonical SMILES for 2-[(1E,3E,5E,7E)-7-[3-(5-carboxypentyl)-1-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate is CC[N+]1=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)CCOC)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[(1E,3E,5E,7E)-7-[3-(5-carboxypentyl)-1-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

The InChIKey is GSODZKUOAKFRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N2O15S4/c1-6-46-35-20-18-31-33(25-29(63(50,51)52)27-37(31)65(56,57)58)42(35)44(2,3)39(46)15-11-8-7-9-12-16-40-45(4,22-24-62-5)43-34-26-30(64(53,54)55)28-38(66(59,60)61)32(34)19-21-36(43)47(40)23-14-10-13-17-41(48)49/h7-9,11-12,15-16,18-21,25-28H,6,10,13-14,17,22-24H2,1-5H3,(H4-,48,49,50,51,52,53,54,55,56,57,58,59,60,61).

What are the key properties of 2-[(1E,3E,5E,7E)-7-[3-(5-carboxypentyl)-1-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

2-[(1E,3E,5E,7E)-7-[3-(5-carboxypentyl)-1-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate has a molecular weight of 987.16 g/mol, XLogP of 7.05, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E,7E)-7-[3-(5-carboxypentyl)-1-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate is sourced from PubChem (CID 172722683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).