1-heptyl-1-methylpyrrolidin-1-ium acetate

C14H29NO2 — CID 171569618

IUPAC1-heptyl-1-methylpyrrolidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCC[N+]1(C)CCCC1
InChIInChI=1S/C12H26N.C2H4O2/c1-3-4-5-6-7-10-13(2)11-8-9-12-13;1-2(3)4/h3-12H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeySNAYGUXZKUHFNJ-UHFFFAOYSA-M
MW243.39 g/mol
LogP1.95
Rot. Bonds6

About 1-heptyl-1-methylpyrrolidin-1-ium acetate

1-heptyl-1-methylpyrrolidin-1-ium acetate (PubChem CID 171569618) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is 1-heptyl-1-methylpyrrolidin-1-ium acetate.

Molecular Properties

Compound Name1-heptyl-1-methylpyrrolidin-1-ium acetate
PubChem CID171569618
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name1-heptyl-1-methylpyrrolidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCC[N+]1(C)CCCC1
InChIInChI=1S/C12H26N.C2H4O2/c1-3-4-5-6-7-10-13(2)11-8-9-12-13;1-2(3)4/h3-12H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeySNAYGUXZKUHFNJ-UHFFFAOYSA-M
XLogP1.95
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
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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Related Compounds

1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
potassium 10-(1-methylpyrrolidin-1-ium-1-yl)decanoate
CID 171431775
1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1-ethyl-1-hexylpyrrolidin-1-ium acetate
CID 171570231
1-butyl-1-hexylpiperidin-1-ium acetate
CID 171570881
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-1-methylpyrrolidin-1-ium)
CID 173104248
1-decyl-1-ethylpiperidin-1-ium acetate
CID 171571443
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
CID 140689442

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-1-methylpyrrolidin-1-ium acetate?
The IUPAC name of 1-heptyl-1-methylpyrrolidin-1-ium acetate (CID 171569618) is 1-heptyl-1-methylpyrrolidin-1-ium acetate.
What is the SMILES notation for 1-heptyl-1-methylpyrrolidin-1-ium acetate?
The canonical SMILES for 1-heptyl-1-methylpyrrolidin-1-ium acetate is CC(=O)[O-].CCCCCCC[N+]1(C)CCCC1.
What is the InChIKey of 1-heptyl-1-methylpyrrolidin-1-ium acetate?
The InChIKey is SNAYGUXZKUHFNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26N.C2H4O2/c1-3-4-5-6-7-10-13(2)11-8-9-12-13;1-2(3)4/h3-12H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-heptyl-1-methylpyrrolidin-1-ium acetate?
1-heptyl-1-methylpyrrolidin-1-ium acetate has a molecular weight of 243.39 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-1-methylpyrrolidin-1-ium acetate is sourced from PubChem (CID 171569618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).