[(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium

C17H19ClN3O+ — CID 13104092

IUPAC[(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium
SMILESC[N+](C)(C)/N=C(/NC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H18ClN3O/c1-21(2,3)20-16(13-7-5-4-6-8-13)19-17(22)14-9-11-15(18)12-10-14/h4-12H,1-3H3/p+1
InChIKeyVBODNIFIMJIBHH-UHFFFAOYSA-O
MW316.81 g/mol
LogP3.14
Rot. Bonds3

About [(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium

[(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium (PubChem CID 13104092) has the molecular formula C17H19ClN3O+ and a molecular weight of 316.81 g/mol. Its IUPAC name is [(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium.

Molecular Properties

Compound Name[(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium
PubChem CID13104092
Molecular FormulaC17H19ClN3O+
Molecular Weight316.81 g/mol
Exact Mass316.12
IUPAC Name[(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium
SMILESC[N+](C)(C)/N=C(/NC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H18ClN3O/c1-21(2,3)20-16(13-7-5-4-6-8-13)19-17(22)14-9-11-15(18)12-10-14/h4-12H,1-3H3/p+1
InChIKeyVBODNIFIMJIBHH-UHFFFAOYSA-O
XLogP3.14
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[acetamido(phenyl)methylidene]amino]-trimethylazanium
CID 13104094
N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide
CID 11068273
N-acetyl-4-chlorobenzamide
CID 11735747
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 131865656
(4-chlorobenzoyl)carbamoyl-phenylcarbamic acid
CID 57361745
N-[(Z)-1-(4-chlorophenyl)-3-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135459475
(E)-2-benzamidobut-2-enoic acid
CID 15472529
[[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate
CID 586265
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
N-[N'-benzyl-N-(4-chlorophenyl)carbamimidoyl]benzamide
CID 139243347
N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610

Frequently Asked Questions

What is the IUPAC name of [(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium?
The IUPAC name of [(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium (CID 13104092) is [(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium.
What is the SMILES notation for [(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium?
The canonical SMILES for [(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium is C[N+](C)(C)/N=C(/NC(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium?
The InChIKey is VBODNIFIMJIBHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClN3O/c1-21(2,3)20-16(13-7-5-4-6-8-13)19-17(22)14-9-11-15(18)12-10-14/h4-12H,1-3H3/p+1.
What are the key properties of [(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium?
[(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium has a molecular weight of 316.81 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium is sourced from PubChem (CID 13104092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).