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

C17H33N2O6P2+ — CID 25023877

IUPAC[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCCCCCNc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C17H32N2O6P2/c1-2-3-4-5-6-7-8-9-12-18-16-11-10-13-19(14-16)15-17(26(20,21)22)27(23,24)25/h10-11,13-14,17-18H,2-9,12,15H2,1H3,(H3-,20,21,22,23,24,25)/p+1
InChIKeyRVCWWBQTFKGLRM-UHFFFAOYSA-O
MW423.41 g/mol
LogP3.21
Rot. Bonds14

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

[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid (PubChem CID 25023877) has the molecular formula C17H33N2O6P2+ and a molecular weight of 423.41 g/mol. Its IUPAC name is [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
PubChem CID25023877
Molecular FormulaC17H33N2O6P2+
Molecular Weight423.41 g/mol
Exact Mass423.18
IUPAC Name[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCCCCCNc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C17H32N2O6P2/c1-2-3-4-5-6-7-8-9-12-18-16-11-10-13-19(14-16)15-17(26(20,21)22)27(23,24)25/h10-11,13-14,17-18H,2-9,12,15H2,1H3,(H3-,20,21,22,23,24,25)/p+1
InChIKeyRVCWWBQTFKGLRM-UHFFFAOYSA-O
XLogP3.21
TPSA130.97 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
CID 25023876
[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
1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride
CID 169435543
[2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
CID 11529476
N-nonadecylaniline
CID 54509054
[2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 11544615
[1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid
CID 145085820
N-heptylaniline;hydrate
CID 174886464
[1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid
CID 71624437
N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine
CID 3049376
bis[4-(butylamino)phenyl]phosphinic acid
CID 139517434

Frequently Asked Questions

What is the IUPAC name of [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid (CID 25023877) is [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid is CCCCCCCCCCNc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid?
The InChIKey is RVCWWBQTFKGLRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H32N2O6P2/c1-2-3-4-5-6-7-8-9-12-18-16-11-10-13-19(14-16)15-17(26(20,21)22)27(23,24)25/h10-11,13-14,17-18H,2-9,12,15H2,1H3,(H3-,20,21,22,23,24,25)/p+1.
What are the key properties of [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid?
[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid has a molecular weight of 423.41 g/mol, XLogP of 3.21, 14 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 25023877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).