4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium

C16H18N+ — CID 91070217

IUPAC4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium
SMILESC1=CC2=C(CC1)CC[N+]1=C2C2=CCCC=C2C1
InChIInChI=1S/C16H18N/c1-3-7-14-12(5-1)9-10-17-11-13-6-2-4-8-15(13)16(14)17/h3,6-8H,1-2,4-5,9-11H2/q+1
InChIKeyZUIRTTYWFLOHMJ-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.15
Rot. Bonds

About 4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium

4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium (PubChem CID 91070217) has the molecular formula C16H18N+ and a molecular weight of 224.33 g/mol. Its IUPAC name is 4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium
PubChem CID91070217
Molecular FormulaC16H18N+
Molecular Weight224.33 g/mol
Exact Mass224.14
IUPAC Name4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium
SMILESC1=CC2=C(CC1)CC[N+]1=C2C2=CCCC=C2C1
InChIInChI=1S/C16H18N/c1-3-7-14-12(5-1)9-10-17-11-13-6-2-4-8-15(13)16(14)17/h3,6-8H,1-2,4-5,9-11H2/q+1
InChIKeyZUIRTTYWFLOHMJ-UHFFFAOYSA-N
XLogP3.15
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium with MolForge

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Related Compounds

Hexahydroindolo[2,3-a]quinolizine
CID 18963250
3-Ethyl-6,7-dihydroindolo[2,3-a]quinolizine
CID 10933868
Hexamethyl-dihydrodipyrrolonaphthalene
CID 129873981
Palladium(2+);1-(phenylmethyl)-2,3,4,8-tetrahydroquinolin-1-ium-8-ide
CID 134830935
6,6,8-trimethyl-1,9-di(propan-2-ylidene)-3,4-dihydro-2H-quinolizin-5-ium
CID 58291551
8-ethyl-6,6-dimethyl-1,9-di(propan-2-ylidene)-3,4-dihydro-2H-quinolizin-5-ium
CID 58291554
2-Methyl-1-pentan-2-yl-7,8-dihydrobenzo[cd]indol-1-ium
CID 89721987
2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium
CID 90962333
1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium
CID 91110202
8,10-dimethyl-9,10,11,12a-tetrahydro-4aH-isoindolo[2,1-a]quinolin-12-ium
CID 91176442
6-Ethyl-7-propan-2-ylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
CID 122605928
2,3-dihydro-1H-indolo[2,1-c][1,4]benzodiazepine
CID 141336007

Frequently Asked Questions

What is the IUPAC name of 4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium?
The IUPAC name of 4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium (CID 91070217) is 4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium is C1=CC2=C(CC1)CC[N+]1=C2C2=CCCC=C2C1.
What is the InChIKey of 4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium?
The InChIKey is ZUIRTTYWFLOHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N/c1-3-7-14-12(5-1)9-10-17-11-13-6-2-4-8-15(13)16(14)17/h3,6-8H,1-2,4-5,9-11H2/q+1.
What are the key properties of 4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium?
4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium has a molecular weight of 224.33 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 91070217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).