2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium

C19H26N+ — CID 10651011

IUPAC2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium
SMILESCC1(C)[C@H]2CC[C@H](C[N+]3=Cc4ccccc4CC3)[C@@H]1C2
InChIInChI=1S/C19H26N/c1-19(2)17-8-7-16(18(19)11-17)13-20-10-9-14-5-3-4-6-15(14)12-20/h3-6,12,16-18H,7-11,13H2,1-2H3/q+1/t16-,17+,18+/m1/s1
InChIKeyMWCNYZZBHDRBQN-SQNIBIBYSA-N
MW268.42 g/mol
LogP3.75
Rot. Bonds2

About 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium

2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 10651011) has the molecular formula C19H26N+ and a molecular weight of 268.42 g/mol. Its IUPAC name is 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium
PubChem CID10651011
Molecular FormulaC19H26N+
Molecular Weight268.42 g/mol
Exact Mass268.21
IUPAC Name2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium
SMILESCC1(C)[C@H]2CC[C@H](C[N+]3=Cc4ccccc4CC3)[C@@H]1C2
InChIInChI=1S/C19H26N/c1-19(2)17-8-7-16(18(19)11-17)13-20-10-9-14-5-3-4-6-15(14)12-20/h3-6,12,16-18H,7-11,13H2,1-2H3/q+1/t16-,17+,18+/m1/s1
InChIKeyMWCNYZZBHDRBQN-SQNIBIBYSA-N
XLogP3.75
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium with MolForge

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Related Compounds

2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide
CID 10651010
2-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium
CID 129295295
2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine
CID 129285200
tris[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane
CID 135048273
tris[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]borane
CID 14106757
[(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[(1R)-1-[2-[(1R)-2-[[(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-dimethylsilyl]-1H-inden-1-yl]ethyl]-1H-inden-2-yl]-dimethylsilane
CID 101273706
hydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium
CID 67130993
(1R,2S,5R)-6,6-dimethyl-2-[(2S)-2-phenylbut-3-enyl]bicyclo[3.1.1]heptane
CID 100973093
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanamine
CID 12732836
[(2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 140535687
[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 59952674
2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane
CID 11115034

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium (CID 10651011) is 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium is CC1(C)[C@H]2CC[C@H](C[N+]3=Cc4ccccc4CC3)[C@@H]1C2.
What is the InChIKey of 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is MWCNYZZBHDRBQN-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H26N/c1-19(2)17-8-7-16(18(19)11-17)13-20-10-9-14-5-3-4-6-15(14)12-20/h3-6,12,16-18H,7-11,13H2,1-2H3/q+1/t16-,17+,18+/m1/s1.
What are the key properties of 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium?
2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 268.42 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 10651011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).