[2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid

C12H22NO6P2+ — CID 11544615

IUPAC[2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
SMILESCC(C)CCc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C12H21NO6P2/c1-10(2)5-6-11-4-3-7-13(8-11)9-12(20(14,15)16)21(17,18)19/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H3-,14,15,16,17,18,19)/p+1
InChIKeyWEWTZRPQSLIXKX-UHFFFAOYSA-O
MW338.26 g/mol
LogP1.24
Rot. Bonds7

About [2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid

[2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid (PubChem CID 11544615) has the molecular formula C12H22NO6P2+ and a molecular weight of 338.26 g/mol. Its IUPAC name is [2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
PubChem CID11544615
Molecular FormulaC12H22NO6P2+
Molecular Weight338.26 g/mol
Exact Mass338.09
IUPAC Name[2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
SMILESCC(C)CCc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C12H21NO6P2/c1-10(2)5-6-11-4-3-7-13(8-11)9-12(20(14,15)16)21(17,18)19/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H3-,14,15,16,17,18,19)/p+1
InChIKeyWEWTZRPQSLIXKX-UHFFFAOYSA-O
XLogP1.24
TPSA118.94 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

[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-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 25023877
[2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid
CID 59698338
[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium
CID 89220721
1,3-bis(3-methylbutyl)benzene;ethane
CID 159024866
ethene;3-methylbutylbenzene
CID 145421013
[2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 59866303
2-(1-benzylpyridin-1-ium-3-yl)ethanol
CID 18725033
[1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid
CID 177101391
sodium 4-(3-methylbutyl)benzenesulfonate
CID 23686331
4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium
CID 24865584

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid (CID 11544615) is [2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid is CC(C)CCc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid?
The InChIKey is WEWTZRPQSLIXKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21NO6P2/c1-10(2)5-6-11-4-3-7-13(8-11)9-12(20(14,15)16)21(17,18)19/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H3-,14,15,16,17,18,19)/p+1.
What are the key properties of [2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid?
[2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid has a molecular weight of 338.26 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 11544615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).