[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium

C10H20N2O7P2+2 — CID 89220721

IUPAC[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium
SMILESNCC(O)C[n+]1cccc(CC(P(=O)(O)O)[P+](O)(O)O)c1
InChIInChI=1S/C10H18N2O7P2/c11-5-9(13)7-12-3-1-2-8(6-12)4-10(20(14,15)16)21(17,18)19/h1-3,6,9-10,13-16H,4-5,7,11H2/p+2
InChIKeyKCPNLGUJRYBQAZ-UHFFFAOYSA-P
MW342.23 g/mol
LogP-1.92
Rot. Bonds7

About [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium

[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium (PubChem CID 89220721) has the molecular formula C10H20N2O7P2+2 and a molecular weight of 342.23 g/mol. Its IUPAC name is [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium.

Molecular Properties

Compound Name[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium
PubChem CID89220721
Molecular FormulaC10H20N2O7P2+2
Molecular Weight342.23 g/mol
Exact Mass342.07
IUPAC Name[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium
SMILESNCC(O)C[n+]1cccc(CC(P(=O)(O)O)[P+](O)(O)O)c1
InChIInChI=1S/C10H18N2O7P2/c11-5-9(13)7-12-3-1-2-8(6-12)4-10(20(14,15)16)21(17,18)19/h1-3,6,9-10,13-16H,4-5,7,11H2/p+2
InChIKeyKCPNLGUJRYBQAZ-UHFFFAOYSA-P
XLogP-1.92
TPSA168.35 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.23
LogP ≤ 5-1.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 137457201
[2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 11544615
[2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 59866303
[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid
CID 155540957
[2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 25115321
[2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
CID 11529476
2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid
CID 19077338
(4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid
CID 56977688
[3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate
CID 118547258
[2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid
CID 59698338
2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid
CID 5252024
oxidanium;actinium;azanide;neptunium;nobelium;(1-pentylpyridin-1-ium-3-yl)methanamine;phosphonooxidanium;phosphoric acid;hydrate
CID 50912641

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium?
The IUPAC name of [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium (CID 89220721) is [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium.
What is the SMILES notation for [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium?
The canonical SMILES for [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium is NCC(O)C[n+]1cccc(CC(P(=O)(O)O)[P+](O)(O)O)c1.
What is the InChIKey of [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium?
The InChIKey is KCPNLGUJRYBQAZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H18N2O7P2/c11-5-9(13)7-12-3-1-2-8(6-12)4-10(20(14,15)16)21(17,18)19/h1-3,6,9-10,13-16H,4-5,7,11H2/p+2.
What are the key properties of [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium?
[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium has a molecular weight of 342.23 g/mol, XLogP of -1.92, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium is sourced from PubChem (CID 89220721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).