2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium

C19H24N+ — CID 90962333

IUPAC2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium
SMILESCC(C)C1=CC2=C(CC1)CC[N+]1=C2C2=C(CCC=C2)C1
InChIInChI=1S/C19H24N/c1-13(2)15-8-7-14-9-10-20-12-16-5-3-4-6-17(16)19(20)18(14)11-15/h4,6,11,13H,3,5,7-10,12H2,1-2H3/q+1
InChIKeyKINLXVNTQUFYBU-UHFFFAOYSA-N
MW266.41 g/mol
LogP4.18
Rot. Bonds1

About 2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium

2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium (PubChem CID 90962333) has the molecular formula C19H24N+ and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium
PubChem CID90962333
Molecular FormulaC19H24N+
Molecular Weight266.41 g/mol
Exact Mass266.19
IUPAC Name2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium
SMILESCC(C)C1=CC2=C(CC1)CC[N+]1=C2C2=C(CCC=C2)C1
InChIInChI=1S/C19H24N/c1-13(2)15-8-7-14-9-10-20-12-16-5-3-4-6-17(16)19(20)18(14)11-15/h4,6,11,13H,3,5,7-10,12H2,1-2H3/q+1
InChIKeyKINLXVNTQUFYBU-UHFFFAOYSA-N
XLogP4.18
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium with MolForge

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Related Compounds

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CID 132599735
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CID 174097753
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
4,5-Dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 53899128
5-Cyclopropyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
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CID 54176352
4-Methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 54208723
4-Methyl-5-propan-2-yl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 54286019
5-Hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 54325839
5-(Cyclopropylmethyl)-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 54491793
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

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium?
The IUPAC name of 2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium (CID 90962333) is 2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium is CC(C)C1=CC2=C(CC1)CC[N+]1=C2C2=C(CCC=C2)C1.
What is the InChIKey of 2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium?
The InChIKey is KINLXVNTQUFYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N/c1-13(2)15-8-7-14-9-10-20-12-16-5-3-4-6-17(16)19(20)18(14)11-15/h4,6,11,13H,3,5,7-10,12H2,1-2H3/q+1.
What are the key properties of 2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium?
2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium has a molecular weight of 266.41 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4,5,6,8,9,10-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 90962333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).