[2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate

C17H31NO7P2 — CID 25023874

IUPAC[2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
SMILESCC(C)CCCC(C)CCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C17H31NO7P2/c1-14(2)6-4-7-15(3)9-11-25-16-8-5-10-18(12-16)13-17(26(19,20)21)27(22,23)24/h5,8,10,12,14-15,17H,4,6-7,9,11,13H2,1-3H3,(H3-,19,20,21,22,23,24)
InChIKeyWHQLUYYDOZYPJB-UHFFFAOYSA-N
MW423.38 g/mol
LogP2.25
Rot. Bonds12

About [2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate

[2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 25023874) has the molecular formula C17H31NO7P2 and a molecular weight of 423.38 g/mol. Its IUPAC name is [2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID25023874
Molecular FormulaC17H31NO7P2
Molecular Weight423.38 g/mol
Exact Mass423.16
IUPAC Name[2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
SMILESCC(C)CCCC(C)CCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C17H31NO7P2/c1-14(2)6-4-7-15(3)9-11-25-16-8-5-10-18(12-16)13-17(26(19,20)21)27(22,23)24/h5,8,10,12,14-15,17H,4,6-7,9,11,13H2,1-3H3,(H3-,19,20,21,22,23,24)
InChIKeyWHQLUYYDOZYPJB-UHFFFAOYSA-N
XLogP2.25
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate (CID 25023874) is [2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate is CC(C)CCCC(C)CCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of [2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is WHQLUYYDOZYPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO7P2/c1-14(2)6-4-7-15(3)9-11-25-16-8-5-10-18(12-16)13-17(26(19,20)21)27(22,23)24/h5,8,10,12,14-15,17H,4,6-7,9,11,13H2,1-3H3,(H3-,19,20,21,22,23,24).
What are the key properties of [2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
[2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 423.38 g/mol, XLogP of 2.25, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,7-dimethyloctoxy)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 25023874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).