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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Related Compounds

2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate
CID 40546098
3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride
CID 15305748
4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butane-1-sulfonate;3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanoate
CID 159609115
3-[4-[2-(2-carboxyethyl)isoquinolin-2-ium-7-yl]pyridin-1-ium-1-yl]propanoic acid
CID 130207959
7-pyridin-1-ium-1-ylheptanoate
CID 172697188
8-pyridin-1-ium-1-yloctanoate
CID 10489175
hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite
CID 101236739
6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid
CID 59445283
3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate
CID 3402114
3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate
CID 154673824
3-(4-aminopyridin-1-ium-1-yl)propanamide
CID 58581741
3-[4-[1-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 102572989

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).