benzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide

C30H30Cl2N3O5+ — CID 174845396

IUPACbenzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
SMILESC[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIInChI=1S/C17H22NO.C13H8Cl2N2O4/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h3-12H,13-15H2,1-2H3;1-6,18H,(H,16,19)/q+1;
InChIKeySBQKFOOUMDMHNU-UHFFFAOYSA-N
MW583.49 g/mol
LogP7.20
Rot. Bonds9

About benzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide

benzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide (PubChem CID 174845396) has the molecular formula C30H30Cl2N3O5+ and a molecular weight of 583.49 g/mol. Its IUPAC name is benzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide.

Molecular Properties

Compound Namebenzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
PubChem CID174845396
Molecular FormulaC30H30Cl2N3O5+
Molecular Weight583.49 g/mol
Exact Mass582.16
IUPAC Namebenzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
SMILESC[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIInChI=1S/C17H22NO.C13H8Cl2N2O4/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h3-12H,13-15H2,1-2H3;1-6,18H,(H,16,19)/q+1;
InChIKeySBQKFOOUMDMHNU-UHFFFAOYSA-N
XLogP7.20
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.49
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

5-chloro-N-(2-chloro-4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxybenzamide
CID 71312570
2-aminoethanol;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
CID 14992
N-(2-chloro-4-nitrophenyl)-3-phenoxypropanamide
CID 108795459
5-chloro-2-hydroxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 828117
5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline
CID 157069663
5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide
CID 166667401
N-(2-chloro-4-nitrophenyl)-2-ethoxybenzamide
CID 2931673
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 9102688
N-(2-chloro-4-nitrophenyl)-5-ethenyl-2-hydroxybenzamide
CID 163370469
N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-(trifluoromethyl)benzamide
CID 155662759
(E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 10322967
N-(2,4-dichlorophenyl)-2-(2-phenoxyethoxy)benzamide
CID 4954259

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide?
The IUPAC name of benzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide (CID 174845396) is benzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide.
What is the SMILES notation for benzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide?
The canonical SMILES for benzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide is C[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O.
What is the InChIKey of benzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide?
The InChIKey is SBQKFOOUMDMHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO.C13H8Cl2N2O4/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h3-12H,13-15H2,1-2H3;1-6,18H,(H,16,19)/q+1;.
What are the key properties of benzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide?
benzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide has a molecular weight of 583.49 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide is sourced from PubChem (CID 174845396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).