1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium

C9H16N+ — CID 12842033

IUPAC1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium
SMILESCC1CC[N+]2=C1CCCC2
InChIInChI=1S/C9H16N/c1-8-5-7-10-6-3-2-4-9(8)10/h8H,2-7H2,1H3/q+1
InChIKeyYYKHEGQSYNUFMM-UHFFFAOYSA-N
MW138.23 g/mol
LogP1.66
Rot. Bonds

About 1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium

1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium (PubChem CID 12842033) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is 1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium.

Molecular Properties

Compound Name1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium
PubChem CID12842033
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC Name1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium
SMILESCC1CC[N+]2=C1CCCC2
InChIInChI=1S/C9H16N/c1-8-5-7-10-6-3-2-4-9(8)10/h8H,2-7H2,1H3/q+1
InChIKeyYYKHEGQSYNUFMM-UHFFFAOYSA-N
XLogP1.66
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 51.66
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

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CID 98163445
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CID 178148892
1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium
CID 89324180
1,9-dimethyl-1,2,3,4,6,7,8,9-octahydroquinolizin-5-ium perchlorate
CID 134924052
2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
CID 123387884
2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 170407270
1,2,3,4,5-pentamethylcycloocta-1,3-diene
CID 175510091
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CID 125476420
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1,2,3,6-tetramethylcyclohexene
CID 21243938
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CID 57098775

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium?
The IUPAC name of 1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium (CID 12842033) is 1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium.
What is the SMILES notation for 1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium?
The canonical SMILES for 1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium is CC1CC[N+]2=C1CCCC2.
What is the InChIKey of 1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium?
The InChIKey is YYKHEGQSYNUFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N/c1-8-5-7-10-6-3-2-4-9(8)10/h8H,2-7H2,1H3/q+1.
What are the key properties of 1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium?
1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium has a molecular weight of 138.23 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium is sourced from PubChem (CID 12842033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).