6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium

C16H26NO2+ — CID 11995457

IUPAC6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium
SMILESCCCC1c2cc(OC)c(OC)cc2CC[N+]1(C)C
InChIInChI=1S/C16H26NO2/c1-6-7-14-13-11-16(19-5)15(18-4)10-12(13)8-9-17(14,2)3/h10-11,14H,6-9H2,1-5H3/q+1
InChIKeyNOYZRFWDPBUPNM-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.18
Rot. Bonds4

About 6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium

6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium (PubChem CID 11995457) has the molecular formula C16H26NO2+ and a molecular weight of 264.39 g/mol. Its IUPAC name is 6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium.

Molecular Properties

Compound Name6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium
PubChem CID11995457
Molecular FormulaC16H26NO2+
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium
SMILESCCCC1c2cc(OC)c(OC)cc2CC[N+]1(C)C
InChIInChI=1S/C16H26NO2/c1-6-7-14-13-11-16(19-5)15(18-4)10-12(13)8-9-17(14,2)3/h10-11,14H,6-9H2,1-5H3/q+1
InChIKeyNOYZRFWDPBUPNM-UHFFFAOYSA-N
XLogP3.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;hydroiodide
CID 126959826
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;hydroiodide
CID 165428981
6,7-dimethoxy-2,2-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium chloride
CID 44628910
1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 2752269
1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide
CID 2752268
4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide
CID 52993803
(1S)-6,7-dimethoxy-1,2,2-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 44655595
(1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium
CID 14867721
(13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol
CID 3078136
(7S)-3,4-dimethoxy-7-propylbicyclo[4.2.0]octa-1,3,5-triene
CID 147197844
1-[(3,4-dimethoxyphenyl)methyl]-2-[10-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]decyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 18619
2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol
CID 50917753

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium?
The IUPAC name of 6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium (CID 11995457) is 6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium.
What is the SMILES notation for 6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium?
The canonical SMILES for 6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium is CCCC1c2cc(OC)c(OC)cc2CC[N+]1(C)C.
What is the InChIKey of 6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium?
The InChIKey is NOYZRFWDPBUPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO2/c1-6-7-14-13-11-16(19-5)15(18-4)10-12(13)8-9-17(14,2)3/h10-11,14H,6-9H2,1-5H3/q+1.
What are the key properties of 6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium?
6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium has a molecular weight of 264.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium is sourced from PubChem (CID 11995457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).