[N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride

C9H12ClN5O2 — CID 135568383

IUPAC[N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]/C(N)=N/c1ccc(C(=O)O)cc1.[Cl-]
InChIInChI=1S/C9H11N5O2.ClH/c10-8(11)14-9(12)13-6-3-1-5(2-4-6)7(15)16;/h1-4H,(H,15,16)(H6,10,11,12,13,14);1H
InChIKeyWOUYATLTHNXCBZ-UHFFFAOYSA-N
MW257.68 g/mol
LogP-5.31
Rot. Bonds2

About [N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride

[N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride (PubChem CID 135568383) has the molecular formula C9H12ClN5O2 and a molecular weight of 257.68 g/mol. Its IUPAC name is [N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride.

Molecular Properties

Compound Name[N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride
PubChem CID135568383
Molecular FormulaC9H12ClN5O2
Molecular Weight257.68 g/mol
Exact Mass257.07
IUPAC Name[N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]/C(N)=N/c1ccc(C(=O)O)cc1.[Cl-]
InChIInChI=1S/C9H11N5O2.ClH/c10-8(11)14-9(12)13-6-3-1-5(2-4-6)7(15)16;/h1-4H,(H,15,16)(H6,10,11,12,13,14);1H
InChIKeyWOUYATLTHNXCBZ-UHFFFAOYSA-N
XLogP-5.31
TPSA141.69 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 5-5.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

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 [N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride?
The IUPAC name of [N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride (CID 135568383) is [N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride.
What is the SMILES notation for [N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride?
The canonical SMILES for [N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride is NC(N)=[NH+]/C(N)=N/c1ccc(C(=O)O)cc1.[Cl-].
What is the InChIKey of [N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride?
The InChIKey is WOUYATLTHNXCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2.ClH/c10-8(11)14-9(12)13-6-3-1-5(2-4-6)7(15)16;/h1-4H,(H,15,16)(H6,10,11,12,13,14);1H.
What are the key properties of [N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride?
[N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride has a molecular weight of 257.68 g/mol, XLogP of -5.31, 2 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(4-carboxyphenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride is sourced from PubChem (CID 135568383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).