2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide

C19H28N3O3+ — CID 11931483

IUPAC2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+]2CCC[C@H]3CCCC[C@@H]32)c1C
InChIInChI=1S/C19H27N3O3/c1-13-9-10-17(22(24)25)19(14(13)2)20-18(23)12-21-11-5-7-15-6-3-4-8-16(15)21/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,20,23)/p+1/t15-,16+/m1/s1
InChIKeyUDHFDXGRRGOHFP-CVEARBPZSA-O
MW346.45 g/mol
LogP2.39
Rot. Bonds4

About 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide (PubChem CID 11931483) has the molecular formula C19H28N3O3+ and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
PubChem CID11931483
Molecular FormulaC19H28N3O3+
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+]2CCC[C@H]3CCCC[C@@H]32)c1C
InChIInChI=1S/C19H27N3O3/c1-13-9-10-17(22(24)25)19(14(13)2)20-18(23)12-21-11-5-7-15-6-3-4-8-16(15)21/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,20,23)/p+1/t15-,16+/m1/s1
InChIKeyUDHFDXGRRGOHFP-CVEARBPZSA-O
XLogP2.39
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8974960
N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8520284
2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8550084
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11931486
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11932403
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 11931197
methyl 1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555384
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 11931005
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8520133
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 11931269
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
2-[4-[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 11931547

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide (CID 11931483) is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])c(NC(=O)C[NH+]2CCC[C@H]3CCCC[C@@H]32)c1C.
What is the InChIKey of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The InChIKey is UDHFDXGRRGOHFP-CVEARBPZSA-O. The full InChI is InChI=1S/C19H27N3O3/c1-13-9-10-17(22(24)25)19(14(13)2)20-18(23)12-21-11-5-7-15-6-3-4-8-16(15)21/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,20,23)/p+1/t15-,16+/m1/s1.
What are the key properties of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide has a molecular weight of 346.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 11931483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).