[(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride

C28H41Cl2N4O3+ — CID 90096809

About [(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride

[(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride (PubChem CID 90096809) has the molecular formula C28H41Cl2N4O3+ and a molecular weight of 552.57 g/mol. Its IUPAC name is [(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride.

Molecular Properties

• Compound Name: [(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride
• PubChem CID: 90096809
• Molecular Formula: C28H41Cl2N4O3+
• Molecular Weight: 552.57 g/mol
• Exact Mass: 551.26
• IUPAC Name: [(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride
• SMILES: CCN(C(=O)O)C1C[C@H](C)[N@+](C)(C(C)=O)c2ccc(-c3ccc(CN4CCC(N)CC4)cc3)cc21.Cl.Cl
• InChI: InChI=1S/C28H38N4O3.2ClH/c1-5-31(28(34)35)26-16-19(2)32(4,20(3)33)27-11-10-23(17-25(26)27)22-8-6-21(7-9-22)18-30-14-12-24(29)13-15-30;;/h6-11,17,19,24,26H,5,12-16,18,29H2,1-4H3;2*1H/p+1/t19-,26?,32+;;/m0../s1
• InChIKey: VQPSUISNRFQWNE-RINNXGKZSA-O
• XLogP: 5.44
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
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 [(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride?

The IUPAC name of [(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride (CID 90096809) is [(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride.

What is the SMILES notation for [(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride?

The canonical SMILES for [(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride is CCN(C(=O)O)C1C[C@H](C)[N@+](C)(C(C)=O)c2ccc(-c3ccc(CN4CCC(N)CC4)cc3)cc21.Cl.Cl.

What is the InChIKey of [(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride?

The InChIKey is VQPSUISNRFQWNE-RINNXGKZSA-O. The full InChI is InChI=1S/C28H38N4O3.2ClH/c1-5-31(28(34)35)26-16-19(2)32(4,20(3)33)27-11-10-23(17-25(26)27)22-8-6-21(7-9-22)18-30-14-12-24(29)13-15-30;;/h6-11,17,19,24,26H,5,12-16,18,29H2,1-4H3;2*1H/p+1/t19-,26?,32+;;/m0../s1.

What are the key properties of [(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride?

[(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride has a molecular weight of 552.57 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride is sourced from PubChem (CID 90096809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).