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

C16H18Cl2N2O4 — CID 15305748

IUPAC3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride
SMILESO=C(O)CC[n+]1ccc(-c2cc[n+](CCC(=O)O)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C16H16N2O4.2ClH/c19-15(20)5-11-17-7-1-13(2-8-17)14-3-9-18(10-4-14)12-6-16(21)22;;/h1-4,7-10H,5-6,11-12H2;2*1H
InChIKeyCMUKPHNABZJQCX-UHFFFAOYSA-N
MW373.24 g/mol
LogP-5.11
Rot. Bonds7

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

3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride (PubChem CID 15305748) has the molecular formula C16H18Cl2N2O4 and a molecular weight of 373.24 g/mol. Its IUPAC name is 3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride.

Molecular Properties

Compound Name3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride
PubChem CID15305748
Molecular FormulaC16H18Cl2N2O4
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Name3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride
SMILESO=C(O)CC[n+]1ccc(-c2cc[n+](CCC(=O)O)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C16H16N2O4.2ClH/c19-15(20)5-11-17-7-1-13(2-8-17)14-3-9-18(10-4-14)12-6-16(21)22;;/h1-4,7-10H,5-6,11-12H2;2*1H
InChIKeyCMUKPHNABZJQCX-UHFFFAOYSA-N
XLogP-5.11
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 5-5.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride?
The IUPAC name of 3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride (CID 15305748) is 3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride.
What is the SMILES notation for 3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride?
The canonical SMILES for 3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride is O=C(O)CC[n+]1ccc(-c2cc[n+](CCC(=O)O)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride?
The InChIKey is CMUKPHNABZJQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4.2ClH/c19-15(20)5-11-17-7-1-13(2-8-17)14-3-9-18(10-4-14)12-6-16(21)22;;/h1-4,7-10H,5-6,11-12H2;2*1H.
What are the key properties of 3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride?
3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride has a molecular weight of 373.24 g/mol, XLogP of -5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride is sourced from PubChem (CID 15305748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).