1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide

C12H24BrNO2 — CID 89439099

IUPAC1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide
SMILESC[N+]1(CCCCCCCO)CCCC1=O.[Br-]
InChIInChI=1S/C12H24NO2.BrH/c1-13(10-7-8-12(13)15)9-5-3-2-4-6-11-14;/h14H,2-11H2,1H3;1H/q+1;/p-1
InChIKeyZQGFQBVXNSVNRX-UHFFFAOYSA-M
MW294.23 g/mol
LogP-1.30
Rot. Bonds7

About 1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide

1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide (PubChem CID 89439099) has the molecular formula C12H24BrNO2 and a molecular weight of 294.23 g/mol. Its IUPAC name is 1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide.

Molecular Properties

Compound Name1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide
PubChem CID89439099
Molecular FormulaC12H24BrNO2
Molecular Weight294.23 g/mol
Exact Mass293.10
IUPAC Name1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide
SMILESC[N+]1(CCCCCCCO)CCCC1=O.[Br-]
InChIInChI=1S/C12H24NO2.BrH/c1-13(10-7-8-12(13)15)9-5-3-2-4-6-11-14;/h14H,2-11H2,1H3;1H/q+1;/p-1
InChIKeyZQGFQBVXNSVNRX-UHFFFAOYSA-M
XLogP-1.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide?
The IUPAC name of 1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide (CID 89439099) is 1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide.
What is the SMILES notation for 1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide?
The canonical SMILES for 1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide is C[N+]1(CCCCCCCO)CCCC1=O.[Br-].
What is the InChIKey of 1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide?
The InChIKey is ZQGFQBVXNSVNRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24NO2.BrH/c1-13(10-7-8-12(13)15)9-5-3-2-4-6-11-14;/h14H,2-11H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide?
1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide has a molecular weight of 294.23 g/mol, XLogP of -1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxyheptyl)-1-methylpyrrolidin-1-ium-2-one bromide is sourced from PubChem (CID 89439099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).