3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid

C33H38Cl2N5O6+ — CID 173470632

IUPAC3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid
SMILESCC(C)C[n+]1c(C=CC(C#N)=CC=C2N(CCC(=O)O)C3C=C(Cl)C(Cl)CC3N2CCC(=O)O)n(CCC(=O)O)c2ccccc21
InChIInChI=1S/C33H37Cl2N5O6/c1-21(2)20-40-26-6-4-3-5-25(26)37(14-11-31(41)42)30(40)10-8-22(19-36)7-9-29-38(15-12-32(43)44)27-17-23(34)24(35)18-28(27)39(29)16-13-33(45)46/h3-10,17,21,24,27-28H,11-16,18,20H2,1-2H3,(H2-,41,42,43,44,45,46)/p+1
InChIKeySCFNIYLYFNBFPS-UHFFFAOYSA-O
MW671.60 g/mol
LogP4.80
Rot. Bonds14

About 3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid

3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid (PubChem CID 173470632) has the molecular formula C33H38Cl2N5O6+ and a molecular weight of 671.60 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid
PubChem CID173470632
Molecular FormulaC33H38Cl2N5O6+
Molecular Weight671.60 g/mol
Exact Mass670.22
IUPAC Name3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid
SMILESCC(C)C[n+]1c(C=CC(C#N)=CC=C2N(CCC(=O)O)C3C=C(Cl)C(Cl)CC3N2CCC(=O)O)n(CCC(=O)O)c2ccccc21
InChIInChI=1S/C33H37Cl2N5O6/c1-21(2)20-40-26-6-4-3-5-25(26)37(14-11-31(41)42)30(40)10-8-22(19-36)7-9-29-38(15-12-32(43)44)27-17-23(34)24(35)18-28(27)39(29)16-13-33(45)46/h3-10,17,21,24,27-28H,11-16,18,20H2,1-2H3,(H2-,41,42,43,44,45,46)/p+1
InChIKeySCFNIYLYFNBFPS-UHFFFAOYSA-O
XLogP4.80
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.60
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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 3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid (CID 173470632) is 3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid is CC(C)C[n+]1c(C=CC(C#N)=CC=C2N(CCC(=O)O)C3C=C(Cl)C(Cl)CC3N2CCC(=O)O)n(CCC(=O)O)c2ccccc21.
What is the InChIKey of 3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid?
The InChIKey is SCFNIYLYFNBFPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H37Cl2N5O6/c1-21(2)20-40-26-6-4-3-5-25(26)37(14-11-31(41)42)30(40)10-8-22(19-36)7-9-29-38(15-12-32(43)44)27-17-23(34)24(35)18-28(27)39(29)16-13-33(45)46/h3-10,17,21,24,27-28H,11-16,18,20H2,1-2H3,(H2-,41,42,43,44,45,46)/p+1.
What are the key properties of 3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid?
3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid has a molecular weight of 671.60 g/mol, XLogP of 4.80, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-2-[5-[1-(2-carboxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5,6-dichloro-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 173470632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).