2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid

C48H55N4O18S5+ — CID 16667067

About 2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid

2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid (PubChem CID 16667067) has the molecular formula C48H55N4O18S5+ and a molecular weight of 1136.31 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
• PubChem CID: 16667067
• Molecular Formula: C48H55N4O18S5+
• Molecular Weight: 1136.31 g/mol
• Exact Mass: 1135.21
• IUPAC Name: 2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
• SMILES: CN(CCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCS(=O)(=O)O)/C(=C/C=C/C=C/C1=[N+](CCCS(=O)(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)C3(C)C
• InChI: InChI=1S/C48H54N4O18S5/c1-47(2)40(15-7-6-8-16-41-48(3,4)46-35-29-31(74(64,65)66)30-39(75(67,68)69)33(35)19-21-37(46)51(41)26-12-28-72(59,60)61)50(25-11-27-71(56,57)58)36-20-18-32-34(45(36)47)13-9-14-38(32)73(62,63)49(5)24-10-17-44(55)70-52-42(53)22-23-43(52)54/h6-9,13-16,18-21,29-30H,10-12,17,22-28H2,1-5H3,(H3-,56,57,58,59,60,61,64,65,66,67,68,69)/p+1
• InChIKey: BUNIBRSMTVBQHV-UHFFFAOYSA-O
• XLogP: 5.22
• TPSA: 324.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.31
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', '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)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

The IUPAC name of 2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid (CID 16667067) is 2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid.

What is the SMILES notation for 2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

The canonical SMILES for 2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid is CN(CCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCS(=O)(=O)O)/C(=C/C=C/C=C/C1=[N+](CCCS(=O)(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)C3(C)C.

What is the InChIKey of 2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

The InChIKey is BUNIBRSMTVBQHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H54N4O18S5/c1-47(2)40(15-7-6-8-16-41-48(3,4)46-35-29-31(74(64,65)66)30-39(75(67,68)69)33(35)19-21-37(46)51(41)26-12-28-72(59,60)61)50(25-11-27-71(56,57)58)36-20-18-32-34(45(36)47)13-9-14-38(32)73(62,63)49(5)24-10-17-44(55)70-52-42(53)22-23-43(52)54/h6-9,13-16,18-21,29-30H,10-12,17,22-28H2,1-5H3,(H3-,56,57,58,59,60,61,64,65,66,67,68,69)/p+1.

What are the key properties of 2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid has a molecular weight of 1136.31 g/mol, XLogP of 5.22, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid is sourced from PubChem (CID 16667067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).