ethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium

C14H22N+ — CID 145339265

IUPACethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium
SMILESCC.CC[N+]1=C(C)c2ccccc2CC1
InChIInChI=1S/C12H16N.C2H6/c1-3-13-9-8-11-6-4-5-7-12(11)10(13)2;1-2/h4-7H,3,8-9H2,1-2H3;1-2H3/q+1;
InChIKeyXBQTVDUITLQRRP-UHFFFAOYSA-N
MW204.34 g/mol
LogP3.11
Rot. Bonds1

About ethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium

ethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 145339265) has the molecular formula C14H22N+ and a molecular weight of 204.34 g/mol. Its IUPAC name is ethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Nameethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium
PubChem CID145339265
Molecular FormulaC14H22N+
Molecular Weight204.34 g/mol
Exact Mass204.17
IUPAC Nameethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium
SMILESCC.CC[N+]1=C(C)c2ccccc2CC1
InChIInChI=1S/C12H16N.C2H6/c1-3-13-9-8-11-6-4-5-7-12(11)10(13)2;1-2/h4-7H,3,8-9H2,1-2H3;1-2H3/q+1;
InChIKeyXBQTVDUITLQRRP-UHFFFAOYSA-N
XLogP3.11
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 53.11
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

1-Methyl-4-(2'-methylphenyl)-1,2,3,6-tetrahydropyridine
CID 91767
6-Phenyl-2,3,4,5-tetrahydropyridine
CID 11829725
3,4-Dihydro-1-(phenylmethyl)isoquinoline
CID 32719
3,4-Dihydroisoquinoline
CID 76705
1-Phenyl-3,4-dihydroisoquinoline
CID 609926
1-Methyl-3,4-dihydroisoquinoline
CID 231502
1-Benzyl-3,4-dihydroisoquinoline hydrochloride
CID 45048805
4-(3,4-Dihydroisoquinolin-1-yl)heptanedinitrile
CID 2842456
(1Z)-N-hydroxy-1-phenyl-2-(piperidin-1-yl)ethanimine
CID 6369915
[4-(3,4-Dihydro-naphthalen-1-yl)-butyl]-dipropyl-amine
CID 10589235
3-Methyl-1-phenethyl-3,4-dihydroisoquinoline hydrochloride
CID 24747746
1-Phenyl-3,4-dihydroisoquinoline hydrochloride
CID 12220823

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of ethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium (CID 145339265) is ethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for ethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for ethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium is CC.CC[N+]1=C(C)c2ccccc2CC1.
What is the InChIKey of ethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is XBQTVDUITLQRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N.C2H6/c1-3-13-9-8-11-6-4-5-7-12(11)10(13)2;1-2/h4-7H,3,8-9H2,1-2H3;1-2H3/q+1;.
What are the key properties of ethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium?
ethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 204.34 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 145339265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).