2-(phosphonomethylamino)acetate;tetrabutylazanium

C19H43N2O5P — CID 121334190

IUPAC2-(phosphonomethylamino)acetate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])CNCP(=O)(O)O
InChIInChI=1S/C16H36N.C3H8NO5P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-3(6)1-4-2-10(7,8)9/h5-16H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9)/q+1;/p-1
InChIKeyJLJPKUDCMKHUBV-UHFFFAOYSA-M
MW410.54 g/mol
LogP2.46
Rot. Bonds16

About 2-(phosphonomethylamino)acetate;tetrabutylazanium

2-(phosphonomethylamino)acetate;tetrabutylazanium (PubChem CID 121334190) has the molecular formula C19H43N2O5P and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-(phosphonomethylamino)acetate;tetrabutylazanium.

Molecular Properties

Compound Name2-(phosphonomethylamino)acetate;tetrabutylazanium
PubChem CID121334190
Molecular FormulaC19H43N2O5P
Molecular Weight410.54 g/mol
Exact Mass410.29
IUPAC Name2-(phosphonomethylamino)acetate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])CNCP(=O)(O)O
InChIInChI=1S/C16H36N.C3H8NO5P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-3(6)1-4-2-10(7,8)9/h5-16H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9)/q+1;/p-1
InChIKeyJLJPKUDCMKHUBV-UHFFFAOYSA-M
XLogP2.46
TPSA109.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(phosphonomethylamino)acetate;tetrabutylazanium 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

calcium bis(2-(phosphonomethylamino)acetate)
CID 139601008
19-(tributylazaniumyl)nonadecanoate
CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661
bis(tetrabutylazanium);carbonate
CID 14746847
phosphoric acid;tetrabutylazanium;hydrate
CID 170920427
6-hydroxyhexanoate;tetrabutylazanium
CID 156828244
[(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid
CID 86159815
5-[diethyl(hexadecyl)azaniumyl]pentanoate
CID 88739288
bis(didodecyl(diethyl)azanium);hexanedioate
CID 139963461
(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722
[(2-butoxy-2-oxoethyl)amino]methylphosphonic acid
CID 13208151
copper(1+);2-(octylamino)acetate
CID 21278666

Frequently Asked Questions

What is the IUPAC name of 2-(phosphonomethylamino)acetate;tetrabutylazanium?
The IUPAC name of 2-(phosphonomethylamino)acetate;tetrabutylazanium (CID 121334190) is 2-(phosphonomethylamino)acetate;tetrabutylazanium.
What is the SMILES notation for 2-(phosphonomethylamino)acetate;tetrabutylazanium?
The canonical SMILES for 2-(phosphonomethylamino)acetate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])CNCP(=O)(O)O.
What is the InChIKey of 2-(phosphonomethylamino)acetate;tetrabutylazanium?
The InChIKey is JLJPKUDCMKHUBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C3H8NO5P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-3(6)1-4-2-10(7,8)9/h5-16H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9)/q+1;/p-1.
What are the key properties of 2-(phosphonomethylamino)acetate;tetrabutylazanium?
2-(phosphonomethylamino)acetate;tetrabutylazanium has a molecular weight of 410.54 g/mol, XLogP of 2.46, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phosphonomethylamino)acetate;tetrabutylazanium is sourced from PubChem (CID 121334190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).