1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium

C17H22N+ — CID 123169985

IUPAC1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium
SMILESCC1=[N+](C)C2=C(C3C=CC=CCC3C=C2)C1(C)C
InChIInChI=1S/C17H22N/c1-12-17(2,3)16-14-9-7-5-6-8-13(14)10-11-15(16)18(12)4/h5-7,9-11,13-14H,8H2,1-4H3/q+1
InChIKeyOEZZZJHSSQDDSB-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.70
Rot. Bonds

About 1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium

1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium (PubChem CID 123169985) has the molecular formula C17H22N+ and a molecular weight of 240.37 g/mol. Its IUPAC name is 1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium.

Molecular Properties

Compound Name1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium
PubChem CID123169985
Molecular FormulaC17H22N+
Molecular Weight240.37 g/mol
Exact Mass240.17
IUPAC Name1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium
SMILESCC1=[N+](C)C2=C(C3C=CC=CCC3C=C2)C1(C)C
InChIInChI=1S/C17H22N/c1-12-17(2,3)16-14-9-7-5-6-8-13(14)10-11-15(16)18(12)4/h5-7,9-11,13-14H,8H2,1-4H3/q+1
InChIKeyOEZZZJHSSQDDSB-UHFFFAOYSA-N
XLogP3.70
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethyl-2-(3-methylhexan-2-yl)-5,6-dihydroindole
CID 123267246
10-(2,5,5-Trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole
CID 123542412
2,3,3,4-Tetramethyl-4,5-dihydroindole
CID 123861407
2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole
CID 134388296
6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane
CID 143756281
5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole
CID 144789626
2-Butyl-3,3-dimethyl-6,7-dihydroindole
CID 145020249
2-Tert-butyl-4,5-dimethylidene-3,9-dihydrocyclohepta[g]indole
CID 155354793
3-(2,2-dimethylhexyl)-3aH-indole
CID 155467875
2-[(4,7,7-Trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine
CID 166647316
(4E,5Z)-4-ethylidene-2,3,3-trimethyl-5-prop-2-enylideneindole
CID 170128217
N-[(1E)-1-(5-tert-butyl-2-methylcyclohexen-1-yl)-3-methylbuta-1,3-dien-2-yl]propan-2-imine
CID 155725625

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium?
The IUPAC name of 1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium (CID 123169985) is 1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium.
What is the SMILES notation for 1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium?
The canonical SMILES for 1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium is CC1=[N+](C)C2=C(C3C=CC=CCC3C=C2)C1(C)C.
What is the InChIKey of 1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium?
The InChIKey is OEZZZJHSSQDDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N/c1-12-17(2,3)16-14-9-7-5-6-8-13(14)10-11-15(16)18(12)4/h5-7,9-11,13-14H,8H2,1-4H3/q+1.
What are the key properties of 1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium?
1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium has a molecular weight of 240.37 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium is sourced from PubChem (CID 123169985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).