3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium]

C14H20N+ — CID 18736287

IUPAC3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium]
SMILESCC1C(C)(C)c2ccccc2C[N+]12CC2
InChIInChI=1S/C14H20N/c1-11-14(2,3)13-7-5-4-6-12(13)10-15(11)8-9-15/h4-7,11H,8-10H2,1-3H3/q+1
InChIKeyXMMQQEWURGBYBY-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.70
Rot. Bonds

About 3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium]

3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium] (PubChem CID 18736287) has the molecular formula C14H20N+ and a molecular weight of 202.32 g/mol. Its IUPAC name is 3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium].

Molecular Properties

Compound Name3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium]
PubChem CID18736287
Molecular FormulaC14H20N+
Molecular Weight202.32 g/mol
Exact Mass202.16
IUPAC Name3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium]
SMILESCC1C(C)(C)c2ccccc2C[N+]12CC2
InChIInChI=1S/C14H20N/c1-11-14(2,3)13-7-5-4-6-12(13)10-15(11)8-9-15/h4-7,11H,8-10H2,1-3H3/q+1
InChIKeyXMMQQEWURGBYBY-UHFFFAOYSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium] with MolForge

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Related Compounds

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CID 70493700
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(2R)-1,1,2,4,4-pentamethyl-2,3-dihydronaphthalene
CID 177097652
2,3,3-trimethyl-1,2-dihydroindole
CID 10942760
1,1,1',1',2,2'-hexamethyl-3,3'-spirobi[2H-indene]
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1,2,2,3-tetramethyl-3,4-dihydronaphthalen-1-amine
CID 67760848
1,1,2,3-tetramethyl-3,4-dihydronaphthalen-2-amine
CID 18983557
3-ethylsulfanyl-4,4-dimethyl-2,3-dihydro-1H-naphthalene
CID 138976078
3,3-dimethyl-2-methylidene-1H-indene;ethane
CID 143953753
2'-methylspiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 167309537
trimethyl-[(1R)-1-methyl-3H-2-benzofuran-1-yl]silane
CID 12997112
trimethyl-[(1S)-1-methyl-3H-2-benzofuran-1-yl]silane
CID 101240367

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium]?
The IUPAC name of 3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium] (CID 18736287) is 3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium].
What is the SMILES notation for 3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium]?
The canonical SMILES for 3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium] is CC1C(C)(C)c2ccccc2C[N+]12CC2.
What is the InChIKey of 3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium]?
The InChIKey is XMMQQEWURGBYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N/c1-11-14(2,3)13-7-5-4-6-12(13)10-15(11)8-9-15/h4-7,11H,8-10H2,1-3H3/q+1.
What are the key properties of 3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium]?
3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium] has a molecular weight of 202.32 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethylspiro[1,3-dihydroisoquinolin-2-ium-2,1'-aziridin-1-ium] is sourced from PubChem (CID 18736287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).