[2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid

C11H27NO6P2 — CID 53321690

IUPAC[2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCCCN(C)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H27NO6P2/c1-3-4-5-6-7-8-9-12(2)10-11(19(13,14)15)20(16,17)18/h11H,3-10H2,1-2H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyQHCZJADGLCZUHQ-UHFFFAOYSA-N
MW331.29 g/mol
LogP1.96
Rot. Bonds11

About [2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid

[2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid (PubChem CID 53321690) has the molecular formula C11H27NO6P2 and a molecular weight of 331.29 g/mol. Its IUPAC name is [2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid
PubChem CID53321690
Molecular FormulaC11H27NO6P2
Molecular Weight331.29 g/mol
Exact Mass331.13
IUPAC Name[2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCCCN(C)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H27NO6P2/c1-3-4-5-6-7-8-9-12(2)10-11(19(13,14)15)20(16,17)18/h11H,3-10H2,1-2H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyQHCZJADGLCZUHQ-UHFFFAOYSA-N
XLogP1.96
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[methyl(octyl)amino]-1-phosphonoethyl]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-[icosyl(methyl)amino]ethane-1,1-diol
CID 141462336
1-[methyl(octyl)amino]propan-2-ol
CID 62333367
1-phosphonoicosylphosphonic acid
CID 139609780
1-phosphonododecylphosphonic acid
CID 6454178
hydroxy-[4-[methyl(octadecyl)amino]-1-phosphonobutyl]-oxophosphanium
CID 118933893
1-N-dodecyl-1-N,2-N,2-N-trimethylpropane-1,2-diamine
CID 139634498
N,N-dimethylheptadecan-1-amine;phosphoric acid;hydrobromide
CID 174790998
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-methyl-N-tridecyltetradecan-1-amine
CID 87351995
N-methyl-N-octylundecan-1-amine
CID 140654810
N-methyl-N-octadecyloctadecan-1-amine;N-methyl-N-tetradecyltetradecan-1-amine
CID 172776346
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid (CID 53321690) is [2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid is CCCCCCCCN(C)CC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid?
The InChIKey is QHCZJADGLCZUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27NO6P2/c1-3-4-5-6-7-8-9-12(2)10-11(19(13,14)15)20(16,17)18/h11H,3-10H2,1-2H3,(H2,13,14,15)(H2,16,17,18).
What are the key properties of [2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid?
[2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid has a molecular weight of 331.29 g/mol, XLogP of 1.96, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 53321690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).