(diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium

C9H13N4+ — CID 172510521

IUPAC(diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium
SMILESCc1ccc(C=[NH+]N=C(N)N)cc1
InChIInChI=1S/C9H12N4/c1-7-2-4-8(5-3-7)6-12-13-9(10)11/h2-6H,1H3,(H4,10,11,13)/p+1
InChIKeyAPQYJFMBVORRMT-UHFFFAOYSA-O
MW177.23 g/mol
LogP-1.32
Rot. Bonds2

About (diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium

(diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium (PubChem CID 172510521) has the molecular formula C9H13N4+ and a molecular weight of 177.23 g/mol. Its IUPAC name is (diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium.

Molecular Properties

Compound Name(diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium
PubChem CID172510521
Molecular FormulaC9H13N4+
Molecular Weight177.23 g/mol
Exact Mass177.11
IUPAC Name(diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium
SMILESCc1ccc(C=[NH+]N=C(N)N)cc1
InChIInChI=1S/C9H12N4/c1-7-2-4-8(5-3-7)6-12-13-9(10)11/h2-6H,1H3,(H4,10,11,13)/p+1
InChIKeyAPQYJFMBVORRMT-UHFFFAOYSA-O
XLogP-1.32
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium?
The IUPAC name of (diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium (CID 172510521) is (diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium.
What is the SMILES notation for (diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium?
The canonical SMILES for (diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium is Cc1ccc(C=[NH+]N=C(N)N)cc1.
What is the InChIKey of (diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium?
The InChIKey is APQYJFMBVORRMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12N4/c1-7-2-4-8(5-3-7)6-12-13-9(10)11/h2-6H,1H3,(H4,10,11,13)/p+1.
What are the key properties of (diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium?
(diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium has a molecular weight of 177.23 g/mol, XLogP of -1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium is sourced from PubChem (CID 172510521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).