3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium

C17H18N+ — CID 90887786

IUPAC3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium
SMILESCC1C=c2cc[n+]3c(c2=CC1)C1=CC=CCC1C3
InChIInChI=1S/C17H18N/c1-12-6-7-16-13(10-12)8-9-18-11-14-4-2-3-5-15(14)17(16)18/h2-3,5,7-10,12,14H,4,6,11H2,1H3/q+1
InChIKeyIEUQXYICYYZLQZ-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.55
Rot. Bonds

About 3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium

3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium (PubChem CID 90887786) has the molecular formula C17H18N+ and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium
PubChem CID90887786
Molecular FormulaC17H18N+
Molecular Weight236.34 g/mol
Exact Mass236.14
IUPAC Name3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium
SMILESCC1C=c2cc[n+]3c(c2=CC1)C1=CC=CCC1C3
InChIInChI=1S/C17H18N/c1-12-6-7-16-13(10-12)8-9-18-11-14-4-2-3-5-15(14)17(16)18/h2-3,5,7-10,12,14H,4,6,11H2,1H3/q+1
InChIKeyIEUQXYICYYZLQZ-UHFFFAOYSA-N
XLogP1.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethyl-3,4,4a,5-tetrahydroquinolin-6-amine
CID 69620461
(12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene
CID 164913551
3-But-2-enyl-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene
CID 166881052
(16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene
CID 174097753
2-[4-(4-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-prop-2-enyl-4,8-dihydro-3H-pyrido[1,2-a]pyrimidine
CID 143345320
1-Butyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine
CID 20328276
4-Methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 53778331
4-Methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 56631795
N-ethyl-1,11,11a,11b-tetrahydrobenzo[a]quinolizin-2-imine
CID 57095023
6,6-Diethyl-7,9-dimethylidene-8-prop-2-enylidene-1,2-dihydroquinolizin-5-ium
CID 90882917
2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium
CID 90962333
8,10-dimethyl-9,10,11,12a-tetrahydro-4aH-isoindolo[2,1-a]quinolin-12-ium
CID 91176442

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium?
The IUPAC name of 3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium (CID 90887786) is 3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium is CC1C=c2cc[n+]3c(c2=CC1)C1=CC=CCC1C3.
What is the InChIKey of 3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium?
The InChIKey is IEUQXYICYYZLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N/c1-12-6-7-16-13(10-12)8-9-18-11-14-4-2-3-5-15(14)17(16)18/h2-3,5,7-10,12,14H,4,6,11H2,1H3/q+1.
What are the key properties of 3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium?
3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium has a molecular weight of 236.34 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,8,8a,9-tetrahydro-2H-isoindolo[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 90887786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).