2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine

C12H19N2+ — CID 163419716

IUPAC2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine
SMILES[H]/N=C1\C=C(C)C2=C(C1)C[N+](C)(C)CC2
InChIInChI=1S/C12H19N2/c1-9-6-11(13)7-10-8-14(2,3)5-4-12(9)10/h6,13H,4-5,7-8H2,1-3H3/q+1/b13-11+
InChIKeyFNZCSNLDTMSDHI-ACCUITESSA-N
MW191.30 g/mol
LogP2.13
Rot. Bonds

About 2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine

2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine (PubChem CID 163419716) has the molecular formula C12H19N2+ and a molecular weight of 191.30 g/mol. Its IUPAC name is 2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine.

Molecular Properties

Compound Name2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine
PubChem CID163419716
Molecular FormulaC12H19N2+
Molecular Weight191.30 g/mol
Exact Mass191.15
IUPAC Name2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine
SMILES[H]/N=C1\C=C(C)C2=C(C1)C[N+](C)(C)CC2
InChIInChI=1S/C12H19N2/c1-9-6-11(13)7-10-8-14(2,3)5-4-12(9)10/h6,13H,4-5,7-8H2,1-3H3/q+1/b13-11+
InChIKeyFNZCSNLDTMSDHI-ACCUITESSA-N
XLogP2.13
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N,7-trimethyl-8-methylimino-4,9-dihydroquinolizin-1-amine
CID 90851840
(3Z)-N,1-dimethyl-3-prop-2-enylidenepiperidin-4-imine
CID 123418614
4-(5-ethenyl-4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-imine
CID 123446877
N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-methylbutan-1-amine
CID 123494969
(3Z)-3-ethylidene-1-propan-2-ylpiperidin-4-imine
CID 130413541
1-(4-methylidene-2,3,5,6-tetrahydro-1H-quinolin-8-yl)ethanimine
CID 134364137
6-methyl-3,5,7,8-tetrahydro-2H-1,6-naphthyridine
CID 142162032
(E)-N-(2,4-diiminopentyl)-N,6-dimethylnon-5-en-1-amine
CID 156544458
4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine
CID 163435351
5-imino-4-N-methyl-4-N-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1,4-diamine
CID 164112653
6-imino-N,N,3,4-tetramethylcyclohexa-2,4-dien-1-amine
CID 164169978
6-[3-(Dimethylamino)propanimidoyl]-5-methylcyclohexa-1,5-dien-1-amine
CID 169986459

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine?
The IUPAC name of 2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine (CID 163419716) is 2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine.
What is the SMILES notation for 2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine?
The canonical SMILES for 2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine is [H]/N=C1\C=C(C)C2=C(C1)C[N+](C)(C)CC2.
What is the InChIKey of 2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine?
The InChIKey is FNZCSNLDTMSDHI-ACCUITESSA-N. The full InChI is InChI=1S/C12H19N2/c1-9-6-11(13)7-10-8-14(2,3)5-4-12(9)10/h6,13H,4-5,7-8H2,1-3H3/q+1/b13-11+.
What are the key properties of 2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine?
2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine has a molecular weight of 191.30 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-1,3,4,8-tetrahydroisoquinolin-2-ium-7-imine is sourced from PubChem (CID 163419716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).