3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium

C10H27N2O6P2+ — CID 118933313

IUPAC3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCN(CCP(=O)(O)O)CCP(=O)(O)O
InChIInChI=1S/C10H26N2O6P2/c1-12(2,3)8-4-5-11(6-9-19(13,14)15)7-10-20(16,17)18/h4-10H2,1-3H3,(H3-,13,14,15,16,17,18)/p+1
InChIKeyVPJKAQBEZCUWEI-UHFFFAOYSA-O
MW333.28 g/mol
LogP-0.26
Rot. Bonds10

About 3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium

3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium (PubChem CID 118933313) has the molecular formula C10H27N2O6P2+ and a molecular weight of 333.28 g/mol. Its IUPAC name is 3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium
PubChem CID118933313
Molecular FormulaC10H27N2O6P2+
Molecular Weight333.28 g/mol
Exact Mass333.13
IUPAC Name3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCN(CCP(=O)(O)O)CCP(=O)(O)O
InChIInChI=1S/C10H26N2O6P2/c1-12(2,3)8-4-5-11(6-9-19(13,14)15)7-10-20(16,17)18/h4-10H2,1-3H3,(H3-,13,14,15,16,17,18)/p+1
InChIKeyVPJKAQBEZCUWEI-UHFFFAOYSA-O
XLogP-0.26
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium
CID 90364609
3-[hexyl(pentyl)amino]propyl-trimethylazanium
CID 143920311
butyl(trimethyl)azanium;phosphoric acid
CID 175165471
2-[methyl-[2-[methyl(2-phosphonoethyl)amino]ethyl]amino]ethylphosphonic acid
CID 23422673
nonakis(N,N-dibutylbutan-1-amine);phosphoric acid
CID 173155970
phosphoric acid;trimethyl(undecyl)azanium
CID 175157190
CID 170846760
CID 170846760
hydroxy-[2-(trimethylazaniumyl)ethyl]phosphinate
CID 4242130
dihydrogen phosphate;trimethyl(octadecyl)azanium
CID 90034262
N,N-dibutylbutan-1-amine;difluorophosphinic acid
CID 130422664
2-[2-hydroxyethyl(2-phosphonoethyl)amino]ethoxymethylphosphonic acid
CID 90013651
3-[hydroxy(2-iodoethoxy)phosphoryl]propyl-trimethylazanium
CID 122420263

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium?
The IUPAC name of 3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium (CID 118933313) is 3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium?
The canonical SMILES for 3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium is C[N+](C)(C)CCCN(CCP(=O)(O)O)CCP(=O)(O)O.
What is the InChIKey of 3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium?
The InChIKey is VPJKAQBEZCUWEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H26N2O6P2/c1-12(2,3)8-4-5-11(6-9-19(13,14)15)7-10-20(16,17)18/h4-10H2,1-3H3,(H3-,13,14,15,16,17,18)/p+1.
What are the key properties of 3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium?
3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium has a molecular weight of 333.28 g/mol, XLogP of -0.26, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-phosphonoethyl)amino]propyl-trimethylazanium is sourced from PubChem (CID 118933313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).