1-methyl-3-octyl-3H-pyrrol-1-ium

C13H24N+ — CID 53316420

IUPAC1-methyl-3-octyl-3H-pyrrol-1-ium
SMILESCCCCCCCCC1C=C[N+](C)=C1
InChIInChI=1S/C13H24N/c1-3-4-5-6-7-8-9-13-10-11-14(2)12-13/h10-13H,3-9H2,1-2H3/q+1
InChIKeyXVVFRDUMNCHLFL-UHFFFAOYSA-N
MW194.34 g/mol
LogP3.59
Rot. Bonds7

About 1-methyl-3-octyl-3H-pyrrol-1-ium

1-methyl-3-octyl-3H-pyrrol-1-ium (PubChem CID 53316420) has the molecular formula C13H24N+ and a molecular weight of 194.34 g/mol. Its IUPAC name is 1-methyl-3-octyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1-methyl-3-octyl-3H-pyrrol-1-ium
PubChem CID53316420
Molecular FormulaC13H24N+
Molecular Weight194.34 g/mol
Exact Mass194.19
IUPAC Name1-methyl-3-octyl-3H-pyrrol-1-ium
SMILESCCCCCCCCC1C=C[N+](C)=C1
InChIInChI=1S/C13H24N/c1-3-4-5-6-7-8-9-13-10-11-14(2)12-13/h10-13H,3-9H2,1-2H3/q+1
InChIKeyXVVFRDUMNCHLFL-UHFFFAOYSA-N
XLogP3.59
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(7Z)-1,4,6-trimethyl-3,4,5,6-tetrahydroazocin-1-ium
CID 89513959
3-butyl-1-methyl-3H-pyrrol-1-ium
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N-[(Z)-3-butan-2-yl-4-methyloct-1-enyl]ethanimine
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CID 134313926
N-[(Z)-5-methyl-3-methylidenedec-1-enyl]propan-1-imine
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(9Z)-3-ethyl-6-methyl-3,4,5,6,7,8-hexahydroazecine
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3-butyl-3H-pyrrole
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octyl-3H-pyrrol-1-ium?
The IUPAC name of 1-methyl-3-octyl-3H-pyrrol-1-ium (CID 53316420) is 1-methyl-3-octyl-3H-pyrrol-1-ium.
What is the SMILES notation for 1-methyl-3-octyl-3H-pyrrol-1-ium?
The canonical SMILES for 1-methyl-3-octyl-3H-pyrrol-1-ium is CCCCCCCCC1C=C[N+](C)=C1.
What is the InChIKey of 1-methyl-3-octyl-3H-pyrrol-1-ium?
The InChIKey is XVVFRDUMNCHLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N/c1-3-4-5-6-7-8-9-13-10-11-14(2)12-13/h10-13H,3-9H2,1-2H3/q+1.
What are the key properties of 1-methyl-3-octyl-3H-pyrrol-1-ium?
1-methyl-3-octyl-3H-pyrrol-1-ium has a molecular weight of 194.34 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octyl-3H-pyrrol-1-ium is sourced from PubChem (CID 53316420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).