[2-[3-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate

C18H33NO6P2 — CID 155542175

IUPAC[2-[3-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
SMILESCC(C)CCCC(C)CCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C18H33NO6P2/c1-15(2)7-4-8-16(3)9-5-10-17-11-6-12-19(13-17)14-18(26(20,21)22)27(23,24)25/h6,11-13,15-16,18H,4-5,7-10,14H2,1-3H3,(H3-,20,21,22,23,24,25)
InChIKeyOVDLDEVHVCDNFD-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.81
Rot. Bonds12

About [2-[3-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate

[2-[3-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 155542175) has the molecular formula C18H33NO6P2 and a molecular weight of 421.41 g/mol. Its IUPAC name is [2-[3-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-[3-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID155542175
Molecular FormulaC18H33NO6P2
Molecular Weight421.41 g/mol
Exact Mass421.18
IUPAC Name[2-[3-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
SMILESCC(C)CCCC(C)CCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C18H33NO6P2/c1-15(2)7-4-8-16(3)9-5-10-17-11-6-12-19(13-17)14-18(26(20,21)22)27(23,24)25/h6,11-13,15-16,18H,4-5,7-10,14H2,1-3H3,(H3-,20,21,22,23,24,25)
InChIKeyOVDLDEVHVCDNFD-UHFFFAOYSA-N
XLogP2.81
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-[3-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate (CID 155542175) is [2-[3-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-[3-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-[3-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate is CC(C)CCCC(C)CCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of [2-[3-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is OVDLDEVHVCDNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO6P2/c1-15(2)7-4-8-16(3)9-5-10-17-11-6-12-19(13-17)14-18(26(20,21)22)27(23,24)25/h6,11-13,15-16,18H,4-5,7-10,14H2,1-3H3,(H3-,20,21,22,23,24,25).
What are the key properties of [2-[3-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
[2-[3-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 421.41 g/mol, XLogP of 2.81, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4,8-dimethylnonyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 155542175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).