(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

C27H31ClNO2+ — CID 2254125

About (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 2254125) has the molecular formula C27H31ClNO2+ and a molecular weight of 437.00 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

• Compound Name: (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
• PubChem CID: 2254125
• Molecular Formula: C27H31ClNO2+
• Molecular Weight: 437.00 g/mol
• Exact Mass: 436.20
• IUPAC Name: (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
• SMILES: COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[NH+](Cc1ccc(C(C)C)cc1)CC2
• InChI: InChI=1S/C27H30ClNO2/c1-18(2)20-10-8-19(9-11-20)17-29-13-12-21-15-25(30-3)26(31-4)16-24(21)27(29)22-6-5-7-23(28)14-22/h5-11,14-16,18,27H,12-13,17H2,1-4H3/p+1/t27-/m0/s1
• InChIKey: LAOABSDSDXASJZ-MHZLTWQESA-O
• XLogP: 5.21
• TPSA: 22.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.00
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?

The IUPAC name of (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 2254125) is (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

What is the SMILES notation for (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?

The canonical SMILES for (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[NH+](Cc1ccc(C(C)C)cc1)CC2.

What is the InChIKey of (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?

The InChIKey is LAOABSDSDXASJZ-MHZLTWQESA-O. The full InChI is InChI=1S/C27H30ClNO2/c1-18(2)20-10-8-19(9-11-20)17-29-13-12-21-15-25(30-3)26(31-4)16-24(21)27(29)22-6-5-7-23(28)14-22/h5-11,14-16,18,27H,12-13,17H2,1-4H3/p+1/t27-/m0/s1.

What are the key properties of (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?

(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 437.00 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 2254125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).