[1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid

C12H29NO6P2 — CID 87825623

IUPAC[1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid
SMILESCCC(C(CC)(CC)N(CC)CCP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H29NO6P2/c1-5-11(21(17,18)19)12(6-2,7-3)13(8-4)9-10-20(14,15)16/h11H,5-10H2,1-4H3,(H2,14,15,16)(H2,17,18,19)
InChIKeyWMPMHJCNEMSTIM-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.00
Rot. Bonds10

About [1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid

[1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid (PubChem CID 87825623) has the molecular formula C12H29NO6P2 and a molecular weight of 345.31 g/mol. Its IUPAC name is [1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid.

Molecular Properties

Compound Name[1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid
PubChem CID87825623
Molecular FormulaC12H29NO6P2
Molecular Weight345.31 g/mol
Exact Mass345.15
IUPAC Name[1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid
SMILESCCC(C(CC)(CC)N(CC)CCP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H29NO6P2/c1-5-11(21(17,18)19)12(6-2,7-3)13(8-4)9-10-20(14,15)16/h11H,5-10H2,1-4H3,(H2,14,15,16)(H2,17,18,19)
InChIKeyWMPMHJCNEMSTIM-UHFFFAOYSA-N
XLogP2.00
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[methyl-[2-[methyl(2-phosphonoethyl)amino]ethyl]amino]ethylphosphonic acid
CID 23422673
tricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate)
CID 175714551
(3-bromo-3-ethylpentyl)phosphonic acid
CID 57375154
(4-ethyl-6,6,6-trifluorohexyl)phosphonic acid
CID 135236404
[2-(dipropylamino)-2-oxoethyl]phosphonic acid
CID 19906185
disodium;[2-(diethylamino)-2-oxoethyl]phosphonic acid;hydride
CID 173171688
butane;[2-(diethylamino)-2-oxoethyl]phosphonic acid
CID 88738432
1-hydroxypropylphosphonic acid
CID 12625401
1-amino-1-(diethylamino)ethanol
CID 57324850
azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid
CID 89336510
3-(diethylamino)-3-ethyl-8,8,8-trifluorooctan-4-ol
CID 115516163
alumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium
CID 175297296

Frequently Asked Questions

What is the IUPAC name of [1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid?
The IUPAC name of [1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid (CID 87825623) is [1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid.
What is the SMILES notation for [1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid?
The canonical SMILES for [1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid is CCC(C(CC)(CC)N(CC)CCP(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid?
The InChIKey is WMPMHJCNEMSTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29NO6P2/c1-5-11(21(17,18)19)12(6-2,7-3)13(8-4)9-10-20(14,15)16/h11H,5-10H2,1-4H3,(H2,14,15,16)(H2,17,18,19).
What are the key properties of [1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid?
[1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid has a molecular weight of 345.31 g/mol, XLogP of 2.00, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid is sourced from PubChem (CID 87825623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).