[1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid

C16H30NO6P2+ — CID 145085820

IUPAC[1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid
SMILESCCCCCCCCOc1ccc[n+](CC(P(O)OC)P(=O)(O)O)c1
InChIInChI=1S/C16H29NO6P2/c1-3-4-5-6-7-8-12-23-15-10-9-11-17(13-15)14-16(24(18)22-2)25(19,20)21/h9-11,13,16,18H,3-8,12,14H2,1-2H3,(H-,19,20,21)/p+1
InChIKeyVXIFJZSTVRPJFN-UHFFFAOYSA-O
MW394.37 g/mol
LogP3.17
Rot. Bonds13

About [1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid

[1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid (PubChem CID 145085820) has the molecular formula C16H30NO6P2+ and a molecular weight of 394.37 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid
PubChem CID145085820
Molecular FormulaC16H30NO6P2+
Molecular Weight394.37 g/mol
Exact Mass394.15
IUPAC Name[1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid
SMILESCCCCCCCCOc1ccc[n+](CC(P(O)OC)P(=O)(O)O)c1
InChIInChI=1S/C16H29NO6P2/c1-3-4-5-6-7-8-12-23-15-10-9-11-17(13-15)14-16(24(18)22-2)25(19,20)21/h9-11,13,16,18H,3-8,12,14H2,1-2H3,(H-,19,20,21)/p+1
InChIKeyVXIFJZSTVRPJFN-UHFFFAOYSA-O
XLogP3.17
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.17
H-Bond Donors ≤ 53
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'}

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Related Compounds

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CID 175686171
[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid
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[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 25023877
[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
CID 25023876
[2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 25115321
azane;pentoxybenzene;sulfuric acid
CID 173020031
2-[3-(1-ethoxyethenyl)pyridin-1-ium-1-yl]ethyl hexadecyl hydrogen phosphate
CID 58922905
hexyl phenyl hydrogen phosphate
CID 66863526
2-phenoxyethyl phosphono tetradecyl phosphate
CID 174879807
pentoxybenzene;undecane
CID 174778179
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384
(4-dodecoxyphenoxy)-methylphosphinic acid
CID 139804509

Frequently Asked Questions

What is the IUPAC name of [1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid?
The IUPAC name of [1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid (CID 145085820) is [1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid.
What is the SMILES notation for [1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid?
The canonical SMILES for [1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid is CCCCCCCCOc1ccc[n+](CC(P(O)OC)P(=O)(O)O)c1.
What is the InChIKey of [1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid?
The InChIKey is VXIFJZSTVRPJFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H29NO6P2/c1-3-4-5-6-7-8-12-23-15-10-9-11-17(13-15)14-16(24(18)22-2)25(19,20)21/h9-11,13,16,18H,3-8,12,14H2,1-2H3,(H-,19,20,21)/p+1.
What are the key properties of [1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid?
[1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid has a molecular weight of 394.37 g/mol, XLogP of 3.17, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid is sourced from PubChem (CID 145085820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).