[(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium

C12H29NO4P+ — CID 59271727

IUPAC[(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium
SMILESCOP(=O)(CC(O)[C@H](CC(C)C)[N+](C)(C)C)OC
InChIInChI=1S/C12H29NO4P/c1-10(2)8-11(13(3,4)5)12(14)9-18(15,16-6)17-7/h10-12,14H,8-9H2,1-7H3/q+1/t11-,12?/m0/s1
InChIKeyQOYHXOWRTXVAOI-PXYINDEMSA-N
MW282.34 g/mol
LogP1.95
Rot. Bonds8

About [(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium

[(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium (PubChem CID 59271727) has the molecular formula C12H29NO4P+ and a molecular weight of 282.34 g/mol. Its IUPAC name is [(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium.

Molecular Properties

Compound Name[(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium
PubChem CID59271727
Molecular FormulaC12H29NO4P+
Molecular Weight282.34 g/mol
Exact Mass282.18
IUPAC Name[(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium
SMILESCOP(=O)(CC(O)[C@H](CC(C)C)[N+](C)(C)C)OC
InChIInChI=1S/C12H29NO4P/c1-10(2)8-11(13(3,4)5)12(14)9-18(15,16-6)17-7/h10-12,14H,8-9H2,1-7H3/q+1/t11-,12?/m0/s1
InChIKeyQOYHXOWRTXVAOI-PXYINDEMSA-N
XLogP1.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-dimethoxyphosphorylpropane-1,2-diol
CID 129239844
3-dimethoxyphosphoryl-2-methylpropanoic acid
CID 88734508
(2R)-1-[dimethoxyphosphorylmethyl-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 93482131
(1-acetyloxy-3-dimethoxyphosphoryl-2-methylpropyl) acetate
CID 71392975
methoxy(2-methylpropyl)phosphinic acid
CID 54548928
[3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium
CID 89457972
1-dimethoxyphosphoryltridecan-2-ol
CID 15584231
(3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol
CID 154776161
4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid
CID 19107770
(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol
CID 11190239
2-[(1R)-2-dimethoxyphosphoryl-1-hydroxyethyl]phenol
CID 102595355
methane;(2R)-4-methylpentan-2-ol
CID 159585988

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium?
The IUPAC name of [(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium (CID 59271727) is [(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium.
What is the SMILES notation for [(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium?
The canonical SMILES for [(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium is COP(=O)(CC(O)[C@H](CC(C)C)[N+](C)(C)C)OC.
What is the InChIKey of [(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium?
The InChIKey is QOYHXOWRTXVAOI-PXYINDEMSA-N. The full InChI is InChI=1S/C12H29NO4P/c1-10(2)8-11(13(3,4)5)12(14)9-18(15,16-6)17-7/h10-12,14H,8-9H2,1-7H3/q+1/t11-,12?/m0/s1.
What are the key properties of [(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium?
[(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium has a molecular weight of 282.34 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium is sourced from PubChem (CID 59271727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).