N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride

C24H32ClN3O3 — CID 67195920

About N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride

N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride (PubChem CID 67195920) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride
• PubChem CID: 67195920
• Molecular Formula: C24H32ClN3O3
• Molecular Weight: 445.99 g/mol
• Exact Mass: 445.21
• IUPAC Name: N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride
• SMILES: CCN(C(=O)[O-])C1C[C@H](C)[N@+](C)(C(C)=O)c2ccc(-c3ccc(CNC)cc3)cc21.Cl
• InChI: InChI=1S/C24H31N3O3.ClH/c1-6-26(24(29)30)22-13-16(2)27(5,17(3)28)23-12-11-20(14-21(22)23)19-9-7-18(8-10-19)15-25-4;/h7-12,14,16,22,25H,6,13,15H2,1-5H3;1H/t16-,22?,27+;/m0./s1
• InChIKey: YXMBYSRYAUVTON-ZUVKPTRBSA-N
• XLogP: 3.48
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.99
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride?

The IUPAC name of N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride (CID 67195920) is N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride.

What is the SMILES notation for N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride?

The canonical SMILES for N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride is CCN(C(=O)[O-])C1C[C@H](C)[N@+](C)(C(C)=O)c2ccc(-c3ccc(CNC)cc3)cc21.Cl.

What is the InChIKey of N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride?

The InChIKey is YXMBYSRYAUVTON-ZUVKPTRBSA-N. The full InChI is InChI=1S/C24H31N3O3.ClH/c1-6-26(24(29)30)22-13-16(2)27(5,17(3)28)23-12-11-20(14-21(22)23)19-9-7-18(8-10-19)15-25-4;/h7-12,14,16,22,25H,6,13,15H2,1-5H3;1H/t16-,22?,27+;/m0./s1.

What are the key properties of N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride?

N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride has a molecular weight of 445.99 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate;hydrochloride is sourced from PubChem (CID 67195920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).