(4-tert-butylbenzoyl)-methanidylazanium

C12H17NO — CID 58832491

IUPAC(4-tert-butylbenzoyl)-methanidylazanium
SMILES[CH2-][NH2+]C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H17NO/c1-12(2,3)10-7-5-9(6-8-10)11(14)13-4/h5-8H,4,13H2,1-3H3
InChIKeyDOTREXUREDAEPA-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.48
Rot. Bonds1

About (4-tert-butylbenzoyl)-methanidylazanium

(4-tert-butylbenzoyl)-methanidylazanium (PubChem CID 58832491) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (4-tert-butylbenzoyl)-methanidylazanium.

Molecular Properties

Compound Name(4-tert-butylbenzoyl)-methanidylazanium
PubChem CID58832491
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(4-tert-butylbenzoyl)-methanidylazanium
SMILES[CH2-][NH2+]C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H17NO/c1-12(2,3)10-7-5-9(6-8-10)11(14)13-4/h5-8H,4,13H2,1-3H3
InChIKeyDOTREXUREDAEPA-UHFFFAOYSA-N
XLogP1.48
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione
CID 15471929
CID 157428380
CID 157428380
(Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate
CID 102081798
magnesium 4-tert-butylbenzoate
CID 21117899
CID 175176965
CID 175176965
CID 172553263
CID 172553263
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
magnesium;4-tert-butylbenzoate;hydroxide
CID 139776214
[amino-(4-tert-butylphenyl)methylidene]azanium
CID 6346947

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylbenzoyl)-methanidylazanium?
The IUPAC name of (4-tert-butylbenzoyl)-methanidylazanium (CID 58832491) is (4-tert-butylbenzoyl)-methanidylazanium.
What is the SMILES notation for (4-tert-butylbenzoyl)-methanidylazanium?
The canonical SMILES for (4-tert-butylbenzoyl)-methanidylazanium is [CH2-][NH2+]C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylbenzoyl)-methanidylazanium?
The InChIKey is DOTREXUREDAEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-12(2,3)10-7-5-9(6-8-10)11(14)13-4/h5-8H,4,13H2,1-3H3.
What are the key properties of (4-tert-butylbenzoyl)-methanidylazanium?
(4-tert-butylbenzoyl)-methanidylazanium has a molecular weight of 191.27 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylbenzoyl)-methanidylazanium is sourced from PubChem (CID 58832491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).