3-(5-carboxypentyl)-2-[5-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate

C47H54N3O18S5-3 — CID 147128320

About 3-(5-carboxypentyl)-2-[5-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate

3-(5-carboxypentyl)-2-[5-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate (PubChem CID 147128320) has the molecular formula C47H54N3O18S5-3 and a molecular weight of 1109.29 g/mol. Its IUPAC name is 3-(5-carboxypentyl)-2-[5-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate.

Molecular Properties

• Compound Name: 3-(5-carboxypentyl)-2-[5-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate
• PubChem CID: 147128320
• Molecular Formula: C47H54N3O18S5-3
• Molecular Weight: 1109.29 g/mol
• Exact Mass: 1108.20
• IUPAC Name: 3-(5-carboxypentyl)-2-[5-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate
• SMILES: COCCNS(=O)(=O)c1cc(S(=O)(=O)[O-])c2ccc3c(c2c1)C(C)(CCCS(=O)(=O)[O-])C(=CC=CC=CC1=[N+](CCCCCC(=O)O)c2ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c2C1(C)C)N3CCOC
• InChI: InChI=1S/C47H57N3O18S5/c1-46(2)41(49(22-11-7-10-15-43(51)52)37-18-16-33-35(44(37)46)28-32(71(58,59)60)30-40(33)73(64,65)66)13-8-6-9-14-42-47(3,20-12-26-69(53,54)55)45-36-27-31(70(56,57)48-21-24-67-4)29-39(72(61,62)63)34(36)17-19-38(45)50(42)23-25-68-5/h6,8-9,13-14,16-19,27-30,48H,7,10-12,15,20-26H2,1-5H3,(H4-,51,52,53,54,55,58,59,60,61,62,63,64,65,66)/p-3
• InChIKey: BPSDJFCNWCFZAS-UHFFFAOYSA-K
• XLogP: 4.40
• TPSA: 336.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.29
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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 3-(5-carboxypentyl)-2-[5-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

The IUPAC name of 3-(5-carboxypentyl)-2-[5-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate (CID 147128320) is 3-(5-carboxypentyl)-2-[5-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate.

What is the SMILES notation for 3-(5-carboxypentyl)-2-[5-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

The canonical SMILES for 3-(5-carboxypentyl)-2-[5-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate is COCCNS(=O)(=O)c1cc(S(=O)(=O)[O-])c2ccc3c(c2c1)C(C)(CCCS(=O)(=O)[O-])C(=CC=CC=CC1=[N+](CCCCCC(=O)O)c2ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c2C1(C)C)N3CCOC.

What is the InChIKey of 3-(5-carboxypentyl)-2-[5-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

The InChIKey is BPSDJFCNWCFZAS-UHFFFAOYSA-K. The full InChI is InChI=1S/C47H57N3O18S5/c1-46(2)41(49(22-11-7-10-15-43(51)52)37-18-16-33-35(44(37)46)28-32(71(58,59)60)30-40(33)73(64,65)66)13-8-6-9-14-42-47(3,20-12-26-69(53,54)55)45-36-27-31(70(56,57)48-21-24-67-4)29-39(72(61,62)63)34(36)17-19-38(45)50(42)23-25-68-5/h6,8-9,13-14,16-19,27-30,48H,7,10-12,15,20-26H2,1-5H3,(H4-,51,52,53,54,55,58,59,60,61,62,63,64,65,66)/p-3.

What are the key properties of 3-(5-carboxypentyl)-2-[5-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

3-(5-carboxypentyl)-2-[5-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate has a molecular weight of 1109.29 g/mol, XLogP of 4.40, 24 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-carboxypentyl)-2-[5-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate is sourced from PubChem (CID 147128320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).