(4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid

C11H26N3O3P — CID 175613741

IUPAC(4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid
SMILESCCN1CCN(CC)CCN(CP(=O)(O)O)CC1
InChIInChI=1S/C11H26N3O3P/c1-3-12-5-6-13(4-2)8-10-14(9-7-12)11-18(15,16)17/h3-11H2,1-2H3,(H2,15,16,17)
InChIKeyKTJHFGASJIVHKE-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.08
Rot. Bonds4

About (4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid

(4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid (PubChem CID 175613741) has the molecular formula C11H26N3O3P and a molecular weight of 279.32 g/mol. Its IUPAC name is (4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid.

Molecular Properties

Compound Name(4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid
PubChem CID175613741
Molecular FormulaC11H26N3O3P
Molecular Weight279.32 g/mol
Exact Mass279.17
IUPAC Name(4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid
SMILESCCN1CCN(CC)CCN(CP(=O)(O)O)CC1
InChIInChI=1S/C11H26N3O3P/c1-3-12-5-6-13(4-2)8-10-14(9-7-12)11-18(15,16)17/h3-11H2,1-2H3,(H2,15,16,17)
InChIKeyKTJHFGASJIVHKE-UHFFFAOYSA-N
XLogP0.08
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

holmium-166(3+);[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid
CID 10327494
[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)
CID 140959942
1,4,7,10,13,16-hexaethyl-1,4,7,10,13,16-hexazacyclooctadecane
CID 66730221
2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175613740
1,4-diethylpiperazine;sulfane
CID 177062456
1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid
CID 162251792
4,10-diethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane
CID 18740677
(4-ethylpiperazin-1-yl)methanol;methane
CID 161108744
10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 177187641
1,4-dimethylpiperazine;1-ethyl-4-methylpiperazine
CID 160568928
1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione
CID 108944495
(2-hydroxy-2-oxo-1,4,2lambda5-oxazaphosphinan-4-yl)methylphosphonic acid
CID 15936130

Frequently Asked Questions

What is the IUPAC name of (4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid?
The IUPAC name of (4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid (CID 175613741) is (4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid.
What is the SMILES notation for (4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid?
The canonical SMILES for (4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid is CCN1CCN(CC)CCN(CP(=O)(O)O)CC1.
What is the InChIKey of (4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid?
The InChIKey is KTJHFGASJIVHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N3O3P/c1-3-12-5-6-13(4-2)8-10-14(9-7-12)11-18(15,16)17/h3-11H2,1-2H3,(H2,15,16,17).
What are the key properties of (4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid?
(4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid has a molecular weight of 279.32 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid is sourced from PubChem (CID 175613741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).