[(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium

C18H22N3O4+ — CID 9181779

IUPAC[(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc([C@@H](CNc2ccc(C=O)cc2[N+](=O)[O-])[NH+](C)C)cc1
InChIInChI=1S/C18H21N3O4/c1-20(2)18(14-5-7-15(25-3)8-6-14)11-19-16-9-4-13(12-22)10-17(16)21(23)24/h4-10,12,18-19H,11H2,1-3H3/p+1/t18-/m1/s1
InChIKeyVSHURASQNVSHLQ-GOSISDBHSA-O
MW344.39 g/mol
LogP1.71
Rot. Bonds8

About [(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium

[(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 9181779) has the molecular formula C18H22N3O4+ and a molecular weight of 344.39 g/mol. Its IUPAC name is [(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID9181779
Molecular FormulaC18H22N3O4+
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name[(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc([C@@H](CNc2ccc(C=O)cc2[N+](=O)[O-])[NH+](C)C)cc1
InChIInChI=1S/C18H21N3O4/c1-20(2)18(14-5-7-15(25-3)8-6-14)11-19-16-9-4-13(12-22)10-17(16)21(23)24/h4-10,12,18-19H,11H2,1-3H3/p+1/t18-/m1/s1
InChIKeyVSHURASQNVSHLQ-GOSISDBHSA-O
XLogP1.71
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
[(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 9195002
[(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 7761243
4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde
CID 9108245
1-N-(4-methoxy-2-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 114268068
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
3-(4-formyl-2-nitroanilino)-2-hydroxypropanamide
CID 106177769
[(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium
CID 7774626
4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde
CID 83105463
(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 7760887
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium (CID 9181779) is [(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium is COc1ccc([C@@H](CNc2ccc(C=O)cc2[N+](=O)[O-])[NH+](C)C)cc1.
What is the InChIKey of [(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is VSHURASQNVSHLQ-GOSISDBHSA-O. The full InChI is InChI=1S/C18H21N3O4/c1-20(2)18(14-5-7-15(25-3)8-6-14)11-19-16-9-4-13(12-22)10-17(16)21(23)24/h4-10,12,18-19H,11H2,1-3H3/p+1/t18-/m1/s1.
What are the key properties of [(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
[(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 344.39 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 9181779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).