(carbonochloridoylamino)-(carboxymethyl)-dimethylazanium

C5H10ClN2O3+ — CID 91535684

IUPAC(carbonochloridoylamino)-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CC(=O)O)NC(=O)Cl
InChIInChI=1S/C5H9ClN2O3/c1-8(2,3-4(9)10)7-5(6)11/h3H2,1-2H3,(H-,7,9,10,11)/p+1
InChIKeyMZXDYNQABDVPIO-UHFFFAOYSA-O
MW181.60 g/mol
LogP0.01
Rot. Bonds3

About (carbonochloridoylamino)-(carboxymethyl)-dimethylazanium

(carbonochloridoylamino)-(carboxymethyl)-dimethylazanium (PubChem CID 91535684) has the molecular formula C5H10ClN2O3+ and a molecular weight of 181.60 g/mol. Its IUPAC name is (carbonochloridoylamino)-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name(carbonochloridoylamino)-(carboxymethyl)-dimethylazanium
PubChem CID91535684
Molecular FormulaC5H10ClN2O3+
Molecular Weight181.60 g/mol
Exact Mass181.04
IUPAC Name(carbonochloridoylamino)-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CC(=O)O)NC(=O)Cl
InChIInChI=1S/C5H9ClN2O3/c1-8(2,3-4(9)10)7-5(6)11/h3H2,1-2H3,(H-,7,9,10,11)/p+1
InChIKeyMZXDYNQABDVPIO-UHFFFAOYSA-O
XLogP0.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.60
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (carbonochloridoylamino)-(carboxymethyl)-dimethylazanium?
The IUPAC name of (carbonochloridoylamino)-(carboxymethyl)-dimethylazanium (CID 91535684) is (carbonochloridoylamino)-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for (carbonochloridoylamino)-(carboxymethyl)-dimethylazanium?
The canonical SMILES for (carbonochloridoylamino)-(carboxymethyl)-dimethylazanium is C[N+](C)(CC(=O)O)NC(=O)Cl.
What is the InChIKey of (carbonochloridoylamino)-(carboxymethyl)-dimethylazanium?
The InChIKey is MZXDYNQABDVPIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9ClN2O3/c1-8(2,3-4(9)10)7-5(6)11/h3H2,1-2H3,(H-,7,9,10,11)/p+1.
What are the key properties of (carbonochloridoylamino)-(carboxymethyl)-dimethylazanium?
(carbonochloridoylamino)-(carboxymethyl)-dimethylazanium has a molecular weight of 181.60 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (carbonochloridoylamino)-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 91535684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).