2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate

C32H35N3O6 — CID 59595295

IUPAC2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate
SMILESCC1(C)CCN2CCC(C)(C)c3cc(/C=C/C=C/c4n(CC(=O)O)c5cc(C(=O)O)ccc5[n+]4CC(=O)[O-])cc1c32
InChIInChI=1S/C32H35N3O6/c1-31(2)11-13-33-14-12-32(3,4)23-16-20(15-22(31)29(23)33)7-5-6-8-26-34(18-27(36)37)24-10-9-21(30(40)41)17-25(24)35(26)19-28(38)39/h5-10,15-17H,11-14,18-19H2,1-4H3,(H2-,36,37,38,39,40,41)
InChIKeyOUZIPRNTLRGRHF-UHFFFAOYSA-N
MW557.65 g/mol
LogP3.36
Rot. Bonds8

About 2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate

2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate (PubChem CID 59595295) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate.

Molecular Properties

Compound Name2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate
PubChem CID59595295
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Name2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate
SMILESCC1(C)CCN2CCC(C)(C)c3cc(/C=C/C=C/c4n(CC(=O)O)c5cc(C(=O)O)ccc5[n+]4CC(=O)[O-])cc1c32
InChIInChI=1S/C32H35N3O6/c1-31(2)11-13-33-14-12-32(3,4)23-16-20(15-22(31)29(23)33)7-5-6-8-26-34(18-27(36)37)24-10-9-21(30(40)41)17-25(24)35(26)19-28(38)39/h5-10,15-17H,11-14,18-19H2,1-4H3,(H2-,36,37,38,39,40,41)
InChIKeyOUZIPRNTLRGRHF-UHFFFAOYSA-N
XLogP3.36
TPSA126.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate?
The IUPAC name of 2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate (CID 59595295) is 2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate.
What is the SMILES notation for 2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate?
The canonical SMILES for 2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate is CC1(C)CCN2CCC(C)(C)c3cc(/C=C/C=C/c4n(CC(=O)O)c5cc(C(=O)O)ccc5[n+]4CC(=O)[O-])cc1c32.
What is the InChIKey of 2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate?
The InChIKey is OUZIPRNTLRGRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-31(2)11-13-33-14-12-32(3,4)23-16-20(15-22(31)29(23)33)7-5-6-8-26-34(18-27(36)37)24-10-9-21(30(40)41)17-25(24)35(26)19-28(38)39/h5-10,15-17H,11-14,18-19H2,1-4H3,(H2-,36,37,38,39,40,41).
What are the key properties of 2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate?
2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate has a molecular weight of 557.65 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carboxy-3-(carboxymethyl)-2-[(1E,3E)-4-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]benzimidazol-1-ium-1-yl]acetate is sourced from PubChem (CID 59595295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).