3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane

C12H31NO8P2 — CID 19812120

IUPAC3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane
SMILESCCC(CC)(N(C(C)O)C(C)O)P(=O)(O)O.COP(C)(=O)OC
InChIInChI=1S/C9H22NO5P.C3H9O3P/c1-5-9(6-2,16(13,14)15)10(7(3)11)8(4)12;1-5-7(3,4)6-2/h7-8,11-12H,5-6H2,1-4H3,(H2,13,14,15);1-3H3
InChIKeyCAQSKMSVEMBHJO-UHFFFAOYSA-N
MW379.33 g/mol
LogP1.76
Rot. Bonds8

About 3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane

3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane (PubChem CID 19812120) has the molecular formula C12H31NO8P2 and a molecular weight of 379.33 g/mol. Its IUPAC name is 3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane.

Molecular Properties

Compound Name3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane
PubChem CID19812120
Molecular FormulaC12H31NO8P2
Molecular Weight379.33 g/mol
Exact Mass379.15
IUPAC Name3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane
SMILESCCC(CC)(N(C(C)O)C(C)O)P(=O)(O)O.COP(C)(=O)OC
InChIInChI=1S/C9H22NO5P.C3H9O3P/c1-5-9(6-2,16(13,14)15)10(7(3)11)8(4)12;1-5-7(3,4)6-2/h7-8,11-12H,5-6H2,1-4H3,(H2,13,14,15);1-3H3
InChIKeyCAQSKMSVEMBHJO-UHFFFAOYSA-N
XLogP1.76
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[methoxy(methyl)phosphoryl]oxypropan-2-ol
CID 14451329
methane;[methoxy(methyl)phosphoryl]oxymethane
CID 161343110
CID 57459832
CID 57459832
3-ethyl-3-[[methoxy(methyl)phosphoryl]oxymethyl]pentane
CID 126496979
(3-ethyl-2-methylpentan-3-yl)phosphonic acid
CID 71437145
methoxy(2-methylpropyl)phosphinic acid
CID 54548928
2-hydroxybutyl 2-methylbutyl hydrogen phosphate
CID 59770810
bis(2-methylheptadecyl) hydrogen phosphate
CID 102070249
(2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid
CID 130302814
[hydroxy(methoxy)phosphoryl]methyl-methylphosphinic acid
CID 20709857
3-dimethylphosphorylpentan-3-ylphosphonic acid
CID 151570472
3-[methoxy(methyl)phosphoryl]oxy-2-methylpropanoic acid
CID 126576964

Frequently Asked Questions

What is the IUPAC name of 3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane?
The IUPAC name of 3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane (CID 19812120) is 3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane.
What is the SMILES notation for 3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane?
The canonical SMILES for 3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane is CCC(CC)(N(C(C)O)C(C)O)P(=O)(O)O.COP(C)(=O)OC.
What is the InChIKey of 3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane?
The InChIKey is CAQSKMSVEMBHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22NO5P.C3H9O3P/c1-5-9(6-2,16(13,14)15)10(7(3)11)8(4)12;1-5-7(3,4)6-2/h7-8,11-12H,5-6H2,1-4H3,(H2,13,14,15);1-3H3.
What are the key properties of 3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane?
3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane has a molecular weight of 379.33 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(1-hydroxyethyl)amino]pentan-3-ylphosphonic acid;[methoxy(methyl)phosphoryl]oxymethane is sourced from PubChem (CID 19812120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).