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

C17H32N2O6P2 — CID 25023876

IUPAC[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
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)
InChIKeyRVCWWBQTFKGLRM-UHFFFAOYSA-N
MW422.40 g/mol
LogP2.58
Rot. Bonds14

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

[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 25023876) has the molecular formula C17H32N2O6P2 and a molecular weight of 422.40 g/mol. Its IUPAC name is [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID25023876
Molecular FormulaC17H32N2O6P2
Molecular Weight422.40 g/mol
Exact Mass422.17
IUPAC Name[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
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)
InChIKeyRVCWWBQTFKGLRM-UHFFFAOYSA-N
XLogP2.58
TPSA133.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 25023877
[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
N-nonadecylaniline
CID 54509054
[1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid
CID 145085820
N-heptylaniline;hydrate
CID 174886464
[2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
CID 11529476
N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine
CID 3049376
bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
CID 141205317
[2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 11544615
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]-hydroxyphosphinate?
The IUPAC name of [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate (CID 25023876) is [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate 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]-hydroxyphosphinate?
The InChIKey is RVCWWBQTFKGLRM-UHFFFAOYSA-N. 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).
What are the key properties of [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 422.40 g/mol, XLogP of 2.58, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 25023876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).