methyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate

C18H26NO4+ — CID 71660157

IUPACmethyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate
SMILESCOC(=O)CCCCC1=[N+](C)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C18H26NO4/c1-19-10-9-13-11-16(21-2)17(22-3)12-14(13)15(19)7-5-6-8-18(20)23-4/h11-12H,5-10H2,1-4H3/q+1
InChIKeyQGWFILKULHWAKM-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.42
Rot. Bonds7

About methyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate

methyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate (PubChem CID 71660157) has the molecular formula C18H26NO4+ and a molecular weight of 320.41 g/mol. Its IUPAC name is methyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate
PubChem CID71660157
Molecular FormulaC18H26NO4+
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Namemethyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate
SMILESCOC(=O)CCCCC1=[N+](C)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C18H26NO4/c1-19-10-9-13-11-16(21-2)17(22-3)12-14(13)15(19)7-5-6-8-18(20)23-4/h11-12H,5-10H2,1-4H3/q+1
InChIKeyQGWFILKULHWAKM-UHFFFAOYSA-N
XLogP2.42
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate?
The IUPAC name of methyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate (CID 71660157) is methyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate.
What is the SMILES notation for methyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate?
The canonical SMILES for methyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate is COC(=O)CCCCC1=[N+](C)CCc2cc(OC)c(OC)cc21.
What is the InChIKey of methyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate?
The InChIKey is QGWFILKULHWAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26NO4/c1-19-10-9-13-11-16(21-2)17(22-3)12-14(13)15(19)7-5-6-8-18(20)23-4/h11-12H,5-10H2,1-4H3/q+1.
What are the key properties of methyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate?
methyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate has a molecular weight of 320.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)pentanoate is sourced from PubChem (CID 71660157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).