2-[5-[1,1-dimethyl-3-[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

C48H49N3O19S5-4 — CID 146711954

About 2-[5-[1,1-dimethyl-3-[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

2-[5-[1,1-dimethyl-3-[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (PubChem CID 146711954) has the molecular formula C48H49N3O19S5-4 and a molecular weight of 1132.26 g/mol. Its IUPAC name is 2-[5-[1,1-dimethyl-3-[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: 2-[5-[1,1-dimethyl-3-[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• PubChem CID: 146711954
• Molecular Formula: C48H49N3O19S5-4
• Molecular Weight: 1132.26 g/mol
• Exact Mass: 1131.16
• IUPAC Name: 2-[5-[1,1-dimethyl-3-[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• SMILES: C=C1CCC(=O)N1OC(=O)CCC[N+]1=C(C=CC(C)=CC=C2N(CCOC)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCCS(=O)(=O)[O-])C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C48H53N3O19S5/c1-29(11-18-42-48(5,20-8-24-71(54,55)56)46-36-26-32(73(60,61)62)28-40(75(66,67)68)34(36)14-16-38(46)50(42)22-23-69-6)10-17-41-47(3,4)45-35-25-31(72(57,58)59)27-39(74(63,64)65)33(35)13-15-37(45)49(41)21-7-9-44(53)70-51-30(2)12-19-43(51)52/h10-11,13-18,25-28H,2,7-9,12,19-24H2,1,3-6H3,(H4-,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68)/p-4
• InChIKey: RBYFJNVJVHAOIW-UHFFFAOYSA-J
• XLogP: 4.50
• TPSA: 348.09 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.26
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-[1,1-dimethyl-3-[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The IUPAC name of 2-[5-[1,1-dimethyl-3-[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (CID 146711954) is 2-[5-[1,1-dimethyl-3-[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

What is the SMILES notation for 2-[5-[1,1-dimethyl-3-[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The canonical SMILES for 2-[5-[1,1-dimethyl-3-[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is C=C1CCC(=O)N1OC(=O)CCC[N+]1=C(C=CC(C)=CC=C2N(CCOC)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCCS(=O)(=O)[O-])C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.

What is the InChIKey of 2-[5-[1,1-dimethyl-3-[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The InChIKey is RBYFJNVJVHAOIW-UHFFFAOYSA-J. The full InChI is InChI=1S/C48H53N3O19S5/c1-29(11-18-42-48(5,20-8-24-71(54,55)56)46-36-26-32(73(60,61)62)28-40(75(66,67)68)34(36)14-16-38(46)50(42)22-23-69-6)10-17-41-47(3,4)45-35-25-31(72(57,58)59)27-39(74(63,64)65)33(35)13-15-37(45)49(41)21-7-9-44(53)70-51-30(2)12-19-43(51)52/h10-11,13-18,25-28H,2,7-9,12,19-24H2,1,3-6H3,(H4-,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68)/p-4.

What are the key properties of 2-[5-[1,1-dimethyl-3-[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

2-[5-[1,1-dimethyl-3-[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate has a molecular weight of 1132.26 g/mol, XLogP of 4.50, 19 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1,1-dimethyl-3-[4-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-4-oxobutyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 146711954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).