3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid

C35H39N2O4+ — CID 101123671

About 3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid

3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid (PubChem CID 101123671) has the molecular formula C35H39N2O4+ and a molecular weight of 551.71 g/mol. Its IUPAC name is 3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid
• PubChem CID: 101123671
• Molecular Formula: C35H39N2O4+
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.29
• IUPAC Name: 3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid
• SMILES: CCC(=CC1=[N+](CCC(=O)O)c2ccc3ccccc3c2C1(C)C)C=C1N(CCC(=O)O)c2ccccc2C1(C)C
• InChI: InChI=1S/C35H38N2O4/c1-6-23(21-29-34(2,3)26-13-9-10-14-27(26)36(29)19-17-31(38)39)22-30-35(4,5)33-25-12-8-7-11-24(25)15-16-28(33)37(30)20-18-32(40)41/h7-16,21-22H,6,17-20H2,1-5H3,(H-,38,39,40,41)/p+1
• InChIKey: YYQMCLBHBPDDIL-UHFFFAOYSA-O
• XLogP: 7.18
• TPSA: 80.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid?

The IUPAC name of 3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid (CID 101123671) is 3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid?

The canonical SMILES for 3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid is CCC(=CC1=[N+](CCC(=O)O)c2ccc3ccccc3c2C1(C)C)C=C1N(CCC(=O)O)c2ccccc2C1(C)C.

What is the InChIKey of 3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid?

The InChIKey is YYQMCLBHBPDDIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H38N2O4/c1-6-23(21-29-34(2,3)26-13-9-10-14-27(26)36(29)19-17-31(38)39)22-30-35(4,5)33-25-12-8-7-11-24(25)15-16-28(33)37(30)20-18-32(40)41/h7-16,21-22H,6,17-20H2,1-5H3,(H-,38,39,40,41)/p+1.

What are the key properties of 3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid?

3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid has a molecular weight of 551.71 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid is sourced from PubChem (CID 101123671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).