2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid

C8H21ClN2O5P+ — CID 87279763

IUPAC2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid
SMILESC[N+](C)(C)CCCl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C5H13ClN.C3H8NO5P/c1-7(2,3)5-4-6;5-3(6)1-4-2-10(7,8)9/h4-5H2,1-3H3;4H,1-2H2,(H,5,6)(H2,7,8,9)/q+1;
InChIKeyLQAGSHWBPYTGRQ-UHFFFAOYSA-N
MW291.69 g/mol
LogP-0.27
Rot. Bonds6

About 2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid

2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid (PubChem CID 87279763) has the molecular formula C8H21ClN2O5P+ and a molecular weight of 291.69 g/mol. Its IUPAC name is 2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid
PubChem CID87279763
Molecular FormulaC8H21ClN2O5P+
Molecular Weight291.69 g/mol
Exact Mass291.09
IUPAC Name2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid
SMILESC[N+](C)(C)CCCl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C5H13ClN.C3H8NO5P/c1-7(2,3)5-4-6;5-3(6)1-4-2-10(7,8)9/h4-5H2,1-3H3;4H,1-2H2,(H,5,6)(H2,7,8,9)/q+1;
InChIKeyLQAGSHWBPYTGRQ-UHFFFAOYSA-N
XLogP-0.27
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;2-(phosphonomethylamino)acetic acid
CID 11615303
calcium;hydride;2-(phosphonomethylamino)acetic acid
CID 173098148
potassium;azane;hydride;2-(phosphonomethylamino)acetic acid
CID 173095568
butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride
CID 159736846
2-methoxyethanamine;2-(phosphonomethylamino)acetic acid
CID 88798173
sodium (carboxymethylamino)methyl-hydroxyphosphinate
CID 23677848
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid
CID 173131478
[(2-chlorooxy-2-oxoethyl)amino]methylphosphonic acid
CID 140635528
CID 172849658
CID 172849658
2-(2-chloroethylamino)acetic acid
CID 19860488
calcium bis(2-(phosphonomethylamino)acetate)
CID 139601008
2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 67908754

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid (CID 87279763) is 2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid is C[N+](C)(C)CCCl.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid?
The InChIKey is LQAGSHWBPYTGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13ClN.C3H8NO5P/c1-7(2,3)5-4-6;5-3(6)1-4-2-10(7,8)9/h4-5H2,1-3H3;4H,1-2H2,(H,5,6)(H2,7,8,9)/q+1;.
What are the key properties of 2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid?
2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid has a molecular weight of 291.69 g/mol, XLogP of -0.27, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 87279763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).