[2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium

C12H19N4O+ — CID 176553260

IUPAC[2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium
SMILES[H]/N=C/c1c(N)cccc1NC(C)(C)C[N+](C)=O
InChIInChI=1S/C12H19N4O/c1-12(2,8-16(3)17)15-11-6-4-5-10(14)9(11)7-13/h4-7,13,15H,8,14H2,1-3H3/q+1/b13-7+
InChIKeyROYXEGPBJKWYDY-NTUHNPAUSA-N
MW235.31 g/mol
LogP1.87
Rot. Bonds5

About [2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium

[2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium (PubChem CID 176553260) has the molecular formula C12H19N4O+ and a molecular weight of 235.31 g/mol. Its IUPAC name is [2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium
PubChem CID176553260
Molecular FormulaC12H19N4O+
Molecular Weight235.31 g/mol
Exact Mass235.16
IUPAC Name[2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium
SMILES[H]/N=C/c1c(N)cccc1NC(C)(C)C[N+](C)=O
InChIInChI=1S/C12H19N4O/c1-12(2,8-16(3)17)15-11-6-4-5-10(14)9(11)7-13/h4-7,13,15H,8,14H2,1-3H3/q+1/b13-7+
InChIKeyROYXEGPBJKWYDY-NTUHNPAUSA-N
XLogP1.87
TPSA81.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium?
The IUPAC name of [2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium (CID 176553260) is [2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium.
What is the SMILES notation for [2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium?
The canonical SMILES for [2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium is [H]/N=C/c1c(N)cccc1NC(C)(C)C[N+](C)=O.
What is the InChIKey of [2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium?
The InChIKey is ROYXEGPBJKWYDY-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H19N4O/c1-12(2,8-16(3)17)15-11-6-4-5-10(14)9(11)7-13/h4-7,13,15H,8,14H2,1-3H3/q+1/b13-7+.
What are the key properties of [2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium?
[2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium has a molecular weight of 235.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium is sourced from PubChem (CID 176553260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).