3-(5-methylhexyl)pyrrol-1-ium

C11H18N+ — CID 91801726

IUPAC3-(5-methylhexyl)pyrrol-1-ium
SMILESCC(C)CCCCC1=CC=[N+]=C1
InChIInChI=1S/C11H18N/c1-10(2)5-3-4-6-11-7-8-12-9-11/h7-10H,3-6H2,1-2H3/q+1
InChIKeyNTOXYUFSYJIICR-UHFFFAOYSA-N
MW164.27 g/mol
LogP2.35
Rot. Bonds5

About 3-(5-methylhexyl)pyrrol-1-ium

3-(5-methylhexyl)pyrrol-1-ium (PubChem CID 91801726) has the molecular formula C11H18N+ and a molecular weight of 164.27 g/mol. Its IUPAC name is 3-(5-methylhexyl)pyrrol-1-ium.

Molecular Properties

Compound Name3-(5-methylhexyl)pyrrol-1-ium
PubChem CID91801726
Molecular FormulaC11H18N+
Molecular Weight164.27 g/mol
Exact Mass164.14
IUPAC Name3-(5-methylhexyl)pyrrol-1-ium
SMILESCC(C)CCCCC1=CC=[N+]=C1
InChIInChI=1S/C11H18N/c1-10(2)5-3-4-6-11-7-8-12-9-11/h7-10H,3-6H2,1-2H3/q+1
InChIKeyNTOXYUFSYJIICR-UHFFFAOYSA-N
XLogP2.35
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 52.35
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_3', 'substructure': 'N/A'}

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Related Compounds

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CID 70595591
3-Butyl-1-azacyclododeca-1,5,9-triene
CID 70595592
(2Z)-2-ethylidene-N,4-dimethylhexan-1-imine
CID 87981822
(Z)-N-methyl-2-(2-methylpropyl)pent-2-en-1-imine
CID 90701519
N-methyl-2-(2-methylbutyl)hex-2-en-1-imine
CID 91384576
5-ethyl-N,2-dimethyltridec-2-en-1-imine
CID 91514795
4-(2-methylpropyl)-2H-pyrrole
CID 117619853
2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine
CID 123157322
2-ethylidene-6-methyl-N-(8-methyldecyl)heptan-1-imine
CID 123231495
N-ethyl-4-ethylideneheptan-1-imine
CID 123251823
N,3-dimethyl-4-propan-2-ylhept-2-en-1-imine
CID 123269754
(E)-3,5-dimethyl-N-propylundec-2-en-4-imine
CID 123347173

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylhexyl)pyrrol-1-ium?
The IUPAC name of 3-(5-methylhexyl)pyrrol-1-ium (CID 91801726) is 3-(5-methylhexyl)pyrrol-1-ium.
What is the SMILES notation for 3-(5-methylhexyl)pyrrol-1-ium?
The canonical SMILES for 3-(5-methylhexyl)pyrrol-1-ium is CC(C)CCCCC1=CC=[N+]=C1.
What is the InChIKey of 3-(5-methylhexyl)pyrrol-1-ium?
The InChIKey is NTOXYUFSYJIICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N/c1-10(2)5-3-4-6-11-7-8-12-9-11/h7-10H,3-6H2,1-2H3/q+1.
What are the key properties of 3-(5-methylhexyl)pyrrol-1-ium?
3-(5-methylhexyl)pyrrol-1-ium has a molecular weight of 164.27 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexyl)pyrrol-1-ium is sourced from PubChem (CID 91801726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).