3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate

C16H28N2O10 — CID 139178799

IUPAC3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])CC[n+]1ccc(-c2cc[n+](CCC(=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O4.6H2O/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;6*1H2
InChIKeyIPLRDKRDEDEAHE-UHFFFAOYSA-N
MW408.40 g/mol
LogP-6.74
Rot. Bonds7

About 3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate

3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate (PubChem CID 139178799) has the molecular formula C16H28N2O10 and a molecular weight of 408.40 g/mol. Its IUPAC name is 3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate.

Molecular Properties

Compound Name3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate
PubChem CID139178799
Molecular FormulaC16H28N2O10
Molecular Weight408.40 g/mol
Exact Mass408.17
IUPAC Name3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])CC[n+]1ccc(-c2cc[n+](CCC(=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O4.6H2O/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;6*1H2
InChIKeyIPLRDKRDEDEAHE-UHFFFAOYSA-N
XLogP-6.74
TPSA277.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 5-6.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate?
The IUPAC name of 3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate (CID 139178799) is 3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate.
What is the SMILES notation for 3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate?
The canonical SMILES for 3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate is O.O.O.O.O.O.O=C([O-])CC[n+]1ccc(-c2cc[n+](CCC(=O)[O-])cc2)cc1.
What is the InChIKey of 3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate?
The InChIKey is IPLRDKRDEDEAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4.6H2O/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;6*1H2.
What are the key properties of 3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate?
3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate has a molecular weight of 408.40 g/mol, XLogP of -6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-carboxylatoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate;hexahydrate is sourced from PubChem (CID 139178799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).