carboxymethyl(diaminomethylidene)azanium chloride

C3H8ClN3O2 — CID 139234334

IUPACcarboxymethyl(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]CC(=O)O.[Cl-]
InChIInChI=1S/C3H7N3O2.ClH/c4-3(5)6-1-2(7)8;/h1H2,(H,7,8)(H4,4,5,6);1H
InChIKeyXXOMCDWWEZZWBJ-UHFFFAOYSA-N
MW153.57 g/mol
LogP-6.57
Rot. Bonds2

About carboxymethyl(diaminomethylidene)azanium chloride

carboxymethyl(diaminomethylidene)azanium chloride (PubChem CID 139234334) has the molecular formula C3H8ClN3O2 and a molecular weight of 153.57 g/mol. Its IUPAC name is carboxymethyl(diaminomethylidene)azanium chloride.

Molecular Properties

Compound Namecarboxymethyl(diaminomethylidene)azanium chloride
PubChem CID139234334
Molecular FormulaC3H8ClN3O2
Molecular Weight153.57 g/mol
Exact Mass153.03
IUPAC Namecarboxymethyl(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]CC(=O)O.[Cl-]
InChIInChI=1S/C3H7N3O2.ClH/c4-3(5)6-1-2(7)8;/h1H2,(H,7,8)(H4,4,5,6);1H
InChIKeyXXOMCDWWEZZWBJ-UHFFFAOYSA-N
XLogP-6.57
TPSA103.31 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.57
LogP ≤ 5-6.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl(diaminomethylidene)azanium chloride?
The IUPAC name of carboxymethyl(diaminomethylidene)azanium chloride (CID 139234334) is carboxymethyl(diaminomethylidene)azanium chloride.
What is the SMILES notation for carboxymethyl(diaminomethylidene)azanium chloride?
The canonical SMILES for carboxymethyl(diaminomethylidene)azanium chloride is NC(N)=[NH+]CC(=O)O.[Cl-].
What is the InChIKey of carboxymethyl(diaminomethylidene)azanium chloride?
The InChIKey is XXOMCDWWEZZWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3O2.ClH/c4-3(5)6-1-2(7)8;/h1H2,(H,7,8)(H4,4,5,6);1H.
What are the key properties of carboxymethyl(diaminomethylidene)azanium chloride?
carboxymethyl(diaminomethylidene)azanium chloride has a molecular weight of 153.57 g/mol, XLogP of -6.57, 2 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl(diaminomethylidene)azanium chloride is sourced from PubChem (CID 139234334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).