3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid

C20H20N2O4+2 — CID 130207959

IUPAC3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2ccc3cc[n+](CCC(=O)O)cc3c2)cc1
InChIInChI=1S/C20H18N2O4/c23-19(24)6-11-21-8-3-16(4-9-21)17-2-1-15-5-10-22(12-7-20(25)26)14-18(15)13-17/h1-5,8-10,13-14H,6-7,11-12H2/p+2
InChIKeyPDHSNXDJUMSJJT-UHFFFAOYSA-P
MW352.39 g/mol
LogP2.03
Rot. Bonds7

About 3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid

3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid (PubChem CID 130207959) has the molecular formula C20H20N2O4+2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid
PubChem CID130207959
Molecular FormulaC20H20N2O4+2
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2ccc3cc[n+](CCC(=O)O)cc3c2)cc1
InChIInChI=1S/C20H18N2O4/c23-19(24)6-11-21-8-3-16(4-9-21)17-2-1-15-5-10-22(12-7-20(25)26)14-18(15)13-17/h1-5,8-10,13-14H,6-7,11-12H2/p+2
InChIKeyPDHSNXDJUMSJJT-UHFFFAOYSA-P
XLogP2.03
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid (CID 130207959) is 3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid is O=C(O)CC[n+]1ccc(-c2ccc3cc[n+](CCC(=O)O)cc3c2)cc1.
What is the InChIKey of 3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid?
The InChIKey is PDHSNXDJUMSJJT-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H18N2O4/c23-19(24)6-11-21-8-3-16(4-9-21)17-2-1-15-5-10-22(12-7-20(25)26)14-18(15)13-17/h1-5,8-10,13-14H,6-7,11-12H2/p+2.
What are the key properties of 3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid?
3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 130207959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).