1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium

C13H16N+ — CID 91110202

IUPAC1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium
SMILESCC1=CCC[N+]2=C1C1=CCCC=C1C2
InChIInChI=1S/C13H16N/c1-10-5-4-8-14-9-11-6-2-3-7-12(11)13(10)14/h5-7H,2-4,8-9H2,1H3/q+1
InChIKeyAMKIXRCFWQMPMB-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.45
Rot. Bonds

About 1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium

1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 91110202) has the molecular formula C13H16N+ and a molecular weight of 186.28 g/mol. Its IUPAC name is 1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium
PubChem CID91110202
Molecular FormulaC13H16N+
Molecular Weight186.28 g/mol
Exact Mass186.13
IUPAC Name1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium
SMILESCC1=CCC[N+]2=C1C1=CCCC=C1C2
InChIInChI=1S/C13H16N/c1-10-5-4-8-14-9-11-6-2-3-7-12(11)13(10)14/h5-7H,2-4,8-9H2,1H3/q+1
InChIKeyAMKIXRCFWQMPMB-UHFFFAOYSA-N
XLogP2.45
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.45
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

N,N-dipropyl-4,5,6,7-tetrahydro-2H-indol-5-amine
CID 23463958
2-Methyl-2-piperidin-1-ylindole
CID 54111611
6,6,8-trimethyl-1,9-di(propan-2-ylidene)-3,4-dihydro-2H-quinolizin-5-ium
CID 58291551
8-ethyl-6,6-dimethyl-1,9-di(propan-2-ylidene)-3,4-dihydro-2H-quinolizin-5-ium
CID 58291554
2,8-Dimethyl-1,3,4,4a-tetrahydropyrido[4,3-b]indole
CID 67309399
2-Ethyl-1,3,4,4a-tetrahydropyrido[4,3-b]indole
CID 69207768
1,4-dimethyl-2H-indol-1-ium;ethane
CID 90707503
4,5,6,8,10,11-hexahydro-3H-isoindolo[1,2-a]isoquinolin-7-ium
CID 91070217
1-Butyl-4-ethyl-2,2,6-trimethyl-5-propan-2-ylidenepyridin-1-ium
CID 91520850
5-Methyl-6-methylidene-1-azoniatricyclo[6.4.1.04,13]trideca-1(13),4,7-triene
CID 121431909
7-Methyl-6-methylidene-1-azoniatricyclo[6.4.1.04,13]trideca-1(13),4,7-triene
CID 129129914
6-Methyl-5-methylidene-7-pentyl-2,3-dihydroindole
CID 129136670

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium (CID 91110202) is 1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium is CC1=CCC[N+]2=C1C1=CCCC=C1C2.
What is the InChIKey of 1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is AMKIXRCFWQMPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N/c1-10-5-4-8-14-9-11-6-2-3-7-12(11)13(10)14/h5-7H,2-4,8-9H2,1H3/q+1.
What are the key properties of 1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium?
1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 186.28 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 91110202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).