N-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine

C18H28N2O2 — CID 3651775

IUPACN-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine
SMILESCCCCCC/N=C1/c2cc(OC)c(OC)cc2CCN1C
InChIInChI=1S/C18H28N2O2/c1-5-6-7-8-10-19-18-15-13-17(22-4)16(21-3)12-14(15)9-11-20(18)2/h12-13H,5-11H2,1-4H3/b19-18-
InChIKeyPQPGBTDRDYJQTC-HNENSFHCSA-N
MW304.43 g/mol
LogP3.52
Rot. Bonds7

About N-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine

N-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine (PubChem CID 3651775) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is N-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine.

Molecular Properties

Compound NameN-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine
PubChem CID3651775
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC NameN-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine
SMILESCCCCCC/N=C1/c2cc(OC)c(OC)cc2CCN1C
InChIInChI=1S/C18H28N2O2/c1-5-6-7-8-10-19-18-15-13-17(22-4)16(21-3)12-14(15)9-11-20(18)2/h12-13H,5-11H2,1-4H3/b19-18-
InChIKeyPQPGBTDRDYJQTC-HNENSFHCSA-N
XLogP3.52
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine?
The IUPAC name of N-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine (CID 3651775) is N-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine.
What is the SMILES notation for N-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine?
The canonical SMILES for N-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine is CCCCCC/N=C1/c2cc(OC)c(OC)cc2CCN1C.
What is the InChIKey of N-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine?
The InChIKey is PQPGBTDRDYJQTC-HNENSFHCSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-5-6-7-8-10-19-18-15-13-17(22-4)16(21-3)12-14(15)9-11-20(18)2/h12-13H,5-11H2,1-4H3/b19-18-.
What are the key properties of N-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine?
N-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine has a molecular weight of 304.43 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine is sourced from PubChem (CID 3651775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).