2-benzamidoethyl-benzyl-diphenylazanium

C28H27N2O+ — CID 19811112

IUPAC2-benzamidoethyl-benzyl-diphenylazanium
SMILESO=C(NCC[N+](Cc1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26N2O/c31-28(25-15-7-2-8-16-25)29-21-22-30(26-17-9-3-10-18-26,27-19-11-4-12-20-27)23-24-13-5-1-6-14-24/h1-20H,21-23H2/p+1
InChIKeyZIVRKBQCZATZHW-UHFFFAOYSA-O
MW407.54 g/mol
LogP5.96
Rot. Bonds8

About 2-benzamidoethyl-benzyl-diphenylazanium

2-benzamidoethyl-benzyl-diphenylazanium (PubChem CID 19811112) has the molecular formula C28H27N2O+ and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-benzamidoethyl-benzyl-diphenylazanium.

Molecular Properties

Compound Name2-benzamidoethyl-benzyl-diphenylazanium
PubChem CID19811112
Molecular FormulaC28H27N2O+
Molecular Weight407.54 g/mol
Exact Mass407.21
IUPAC Name2-benzamidoethyl-benzyl-diphenylazanium
SMILESO=C(NCC[N+](Cc1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26N2O/c31-28(25-15-7-2-8-16-25)29-21-22-30(26-17-9-3-10-18-26,27-19-11-4-12-20-27)23-24-13-5-1-6-14-24/h1-20H,21-23H2/p+1
InChIKeyZIVRKBQCZATZHW-UHFFFAOYSA-O
XLogP5.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
2-benzamidoethyl(chloro)mercury
CID 70399484
N-(4-hydroxy-3-methylbutyl)benzamide
CID 130383332
N-[2-(1,3-dioxolan-2-yl)ethyl]benzamide
CID 14952151
benzyl-diethyl-[2-(naphthalene-2-carbonylamino)ethyl]azanium
CID 54366535
N-(2-benzamidoethyl)-4-ethylbenzamide
CID 84532761
N-[2-[(2-phenylacetyl)amino]ethyl]-4-propan-2-ylbenzamide
CID 108571670
2-benzamidoethyl-dimethyl-octylazanium
CID 101426942
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
N-[2-(hydroxymethylamino)ethyl]benzamide
CID 89240823
benzoic acid;N-(2-hydroxyethyl)benzamide
CID 68510330

Frequently Asked Questions

What is the IUPAC name of 2-benzamidoethyl-benzyl-diphenylazanium?
The IUPAC name of 2-benzamidoethyl-benzyl-diphenylazanium (CID 19811112) is 2-benzamidoethyl-benzyl-diphenylazanium.
What is the SMILES notation for 2-benzamidoethyl-benzyl-diphenylazanium?
The canonical SMILES for 2-benzamidoethyl-benzyl-diphenylazanium is O=C(NCC[N+](Cc1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzamidoethyl-benzyl-diphenylazanium?
The InChIKey is ZIVRKBQCZATZHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26N2O/c31-28(25-15-7-2-8-16-25)29-21-22-30(26-17-9-3-10-18-26,27-19-11-4-12-20-27)23-24-13-5-1-6-14-24/h1-20H,21-23H2/p+1.
What are the key properties of 2-benzamidoethyl-benzyl-diphenylazanium?
2-benzamidoethyl-benzyl-diphenylazanium has a molecular weight of 407.54 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamidoethyl-benzyl-diphenylazanium is sourced from PubChem (CID 19811112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).