[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid

C20H38NO6P2+ — CID 155540957

IUPAC[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid
SMILESCCCCCCCCCCCCCc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C20H37NO6P2/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-15-13-16-21(17-19)18-20(28(22,23)24)29(25,26)27/h13,15-17,20H,2-12,14,18H2,1H3,(H3-,22,23,24,25,26,27)/p+1
InChIKeyYVHSKMXTQQPLQW-UHFFFAOYSA-O
MW450.47 g/mol
LogP4.51
Rot. Bonds16

About [1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid

[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid (PubChem CID 155540957) has the molecular formula C20H38NO6P2+ and a molecular weight of 450.47 g/mol. Its IUPAC name is [1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid
PubChem CID155540957
Molecular FormulaC20H38NO6P2+
Molecular Weight450.47 g/mol
Exact Mass450.22
IUPAC Name[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid
SMILESCCCCCCCCCCCCCc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C20H37NO6P2/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-15-13-16-21(17-19)18-20(28(22,23)24)29(25,26)27/h13,15-17,20H,2-12,14,18H2,1H3,(H3-,22,23,24,25,26,27)/p+1
InChIKeyYVHSKMXTQQPLQW-UHFFFAOYSA-O
XLogP4.51
TPSA118.94 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 25115321
[2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 11544615
[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 25023877
1-ethyl-3-hexylpyridin-1-ium
CID 69392569
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
3-decyl-1-nonylpyridin-1-ium
CID 69391901
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131

Frequently Asked Questions

What is the IUPAC name of [1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid?
The IUPAC name of [1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid (CID 155540957) is [1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid.
What is the SMILES notation for [1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid?
The canonical SMILES for [1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid is CCCCCCCCCCCCCc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid?
The InChIKey is YVHSKMXTQQPLQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H37NO6P2/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-15-13-16-21(17-19)18-20(28(22,23)24)29(25,26)27/h13,15-17,20H,2-12,14,18H2,1H3,(H3-,22,23,24,25,26,27)/p+1.
What are the key properties of [1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid?
[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid has a molecular weight of 450.47 g/mol, XLogP of 4.51, 16 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid is sourced from PubChem (CID 155540957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).