2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium

C11H21NO — CID 14246055

IUPAC2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium
SMILESCCCCCCC1(C)CCC=[N+]1[O-]
InChIInChI=1S/C11H21NO/c1-3-4-5-6-8-11(2)9-7-10-12(11)13/h10H,3-9H2,1-2H3
InChIKeyWOWDODVEIMHZRP-UHFFFAOYSA-N
MW183.29 g/mol
LogP3.09
Rot. Bonds5

About 2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium

2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium (PubChem CID 14246055) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium
PubChem CID14246055
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium
SMILESCCCCCCC1(C)CCC=[N+]1[O-]
InChIInChI=1S/C11H21NO/c1-3-4-5-6-8-11(2)9-7-10-12(11)13/h10H,3-9H2,1-2H3
InChIKeyWOWDODVEIMHZRP-UHFFFAOYSA-N
XLogP3.09
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium?
The IUPAC name of 2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium (CID 14246055) is 2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium.
What is the SMILES notation for 2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium?
The canonical SMILES for 2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium is CCCCCCC1(C)CCC=[N+]1[O-].
What is the InChIKey of 2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium?
The InChIKey is WOWDODVEIMHZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-3-4-5-6-8-11(2)9-7-10-12(11)13/h10H,3-9H2,1-2H3.
What are the key properties of 2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium?
2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium has a molecular weight of 183.29 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium is sourced from PubChem (CID 14246055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).