1-[6-tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol

C31H42NO3+ — CID 174358080

About 1-[6-tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol

1-[6-tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol (PubChem CID 174358080) has the molecular formula C31H42NO3+ and a molecular weight of 476.68 g/mol. Its IUPAC name is 1-[6-tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol.

Molecular Properties

• Compound Name: 1-[6-tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol
• PubChem CID: 174358080
• Molecular Formula: C31H42NO3+
• Molecular Weight: 476.68 g/mol
• Exact Mass: 476.32
• IUPAC Name: 1-[6-tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol
• SMILES: C=CC(COC)C1(C)[N+](C(=C)C)=C(C(=C)O)c2cc(C(C)(C)C)c3ccccc3c2C1(C)COC
• InChI: InChI=1S/C31H41NO3/c1-12-22(18-34-10)31(9)30(8,19-35-11)27-24-16-14-13-15-23(24)26(29(5,6)7)17-25(27)28(21(4)33)32(31)20(2)3/h12-17,22H,1-2,4,18-19H2,3,5-11H3/p+1
• InChIKey: CAFBTZRCDVDLBO-UHFFFAOYSA-O
• XLogP: 6.67
• TPSA: 41.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.68
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol?

The IUPAC name of 1-[6-tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol (CID 174358080) is 1-[6-tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol.

What is the SMILES notation for 1-[6-tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol?

The canonical SMILES for 1-[6-tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol is C=CC(COC)C1(C)[N+](C(=C)C)=C(C(=C)O)c2cc(C(C)(C)C)c3ccccc3c2C1(C)COC.

What is the InChIKey of 1-[6-tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol?

The InChIKey is CAFBTZRCDVDLBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H41NO3/c1-12-22(18-34-10)31(9)30(8,19-35-11)27-24-16-14-13-15-23(24)26(29(5,6)7)17-25(27)28(21(4)33)32(31)20(2)3/h12-17,22H,1-2,4,18-19H2,3,5-11H3/p+1.

What are the key properties of 1-[6-tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol?

1-[6-tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol has a molecular weight of 476.68 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol is sourced from PubChem (CID 174358080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).