3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one

C18H25N2O+ — CID 7023874

IUPAC3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one
SMILESCC1(C)CC(=O)C/C(=N/C[C@@H]2[NH2+]CCc3ccccc32)C1
InChIInChI=1S/C18H24N2O/c1-18(2)10-14(9-15(21)11-18)20-12-17-16-6-4-3-5-13(16)7-8-19-17/h3-6,17,19H,7-12H2,1-2H3/p+1/b20-14-/t17-/m0/s1
InChIKeyXSORQRRNWAODPT-PNWWAVQQSA-O
MW285.41 g/mol
LogP2.07
Rot. Bonds2

About 3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one

3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one (PubChem CID 7023874) has the molecular formula C18H25N2O+ and a molecular weight of 285.41 g/mol. Its IUPAC name is 3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one
PubChem CID7023874
Molecular FormulaC18H25N2O+
Molecular Weight285.41 g/mol
Exact Mass285.20
IUPAC Name3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one
SMILESCC1(C)CC(=O)C/C(=N/C[C@@H]2[NH2+]CCc3ccccc32)C1
InChIInChI=1S/C18H24N2O/c1-18(2)10-14(9-15(21)11-18)20-12-17-16-6-4-3-5-13(16)7-8-19-17/h3-6,17,19H,7-12H2,1-2H3/p+1/b20-14-/t17-/m0/s1
InChIKeyXSORQRRNWAODPT-PNWWAVQQSA-O
XLogP2.07
TPSA46.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione
CID 6924140
N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-hydroxybenzamide
CID 5183767
N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]cyclohexanecarboxamide
CID 6936223
3,3-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)imino]cyclohexan-1-one
CID 611911
5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione
CID 125479500
4-iodo-3,4-dihydro-1H-naphthalen-2-one
CID 138626469
4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one
CID 21205161
(4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one
CID 10727270
5-methyl-5-phenylcyclohexane-1,3-dione
CID 21286276
3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one
CID 7036582
N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-(2-propan-2-ylphenoxy)acetamide
CID 922595
2-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3H-inden-1-one
CID 11737107

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one?
The IUPAC name of 3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one (CID 7023874) is 3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one.
What is the SMILES notation for 3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one?
The canonical SMILES for 3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one is CC1(C)CC(=O)C/C(=N/C[C@@H]2[NH2+]CCc3ccccc32)C1.
What is the InChIKey of 3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one?
The InChIKey is XSORQRRNWAODPT-PNWWAVQQSA-O. The full InChI is InChI=1S/C18H24N2O/c1-18(2)10-14(9-15(21)11-18)20-12-17-16-6-4-3-5-13(16)7-8-19-17/h3-6,17,19H,7-12H2,1-2H3/p+1/b20-14-/t17-/m0/s1.
What are the key properties of 3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one?
3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one has a molecular weight of 285.41 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one is sourced from PubChem (CID 7023874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).