1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide

C16H26INO3 — CID 44656405

About 1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide

1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide (PubChem CID 44656405) has the molecular formula C16H26INO3 and a molecular weight of 407.29 g/mol. Its IUPAC name is 1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide.

Molecular Properties

• Compound Name: 1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide
• PubChem CID: 44656405
• Molecular Formula: C16H26INO3
• Molecular Weight: 407.29 g/mol
• Exact Mass: 407.10
• IUPAC Name: 1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide
• SMILES: COc1cc2c(cc1OC)[C@H](C)[N+](C)(CC(C)O)CC2.[I-]
• InChI: InChI=1S/C16H26NO3.HI/c1-11(18)10-17(3)7-6-13-8-15(19-4)16(20-5)9-14(13)12(17)2;/h8-9,11-12,18H,6-7,10H2,1-5H3;1H/q+1;/p-1/t11?,12-,17?;/m0./s1
• InChIKey: BBAAQDMNYAMCBI-KJXNBJCMSA-M
• XLogP: -0.85
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.29
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide?

The IUPAC name of 1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide (CID 44656405) is 1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide.

What is the SMILES notation for 1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide?

The canonical SMILES for 1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide is COc1cc2c(cc1OC)[C@H](C)[N+](C)(CC(C)O)CC2.[I-].

What is the InChIKey of 1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide?

The InChIKey is BBAAQDMNYAMCBI-KJXNBJCMSA-M. The full InChI is InChI=1S/C16H26NO3.HI/c1-11(18)10-17(3)7-6-13-8-15(19-4)16(20-5)9-14(13)12(17)2;/h8-9,11-12,18H,6-7,10H2,1-5H3;1H/q+1;/p-1/t11?,12-,17?;/m0./s1.

What are the key properties of 1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide?

1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide has a molecular weight of 407.29 g/mol, XLogP of -0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide is sourced from PubChem (CID 44656405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).