2-methyl-1-nonyl-1H-pyrrol-1-ium acetate

C16H29NO2 — CID 171616054

IUPAC2-methyl-1-nonyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCC[NH+]1C=CC=C1C
InChIInChI=1S/C14H25N.C2H4O2/c1-3-4-5-6-7-8-9-12-15-13-10-11-14(15)2;1-2(3)4/h10-11,13H,3-9,12H2,1-2H3;1H3,(H,3,4)
InChIKeyPDDCOSONPQZCCL-UHFFFAOYSA-N
MW267.41 g/mol
LogP1.81
Rot. Bonds8

About 2-methyl-1-nonyl-1H-pyrrol-1-ium acetate

2-methyl-1-nonyl-1H-pyrrol-1-ium acetate (PubChem CID 171616054) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 2-methyl-1-nonyl-1H-pyrrol-1-ium acetate.

Molecular Properties

Compound Name2-methyl-1-nonyl-1H-pyrrol-1-ium acetate
PubChem CID171616054
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name2-methyl-1-nonyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCC[NH+]1C=CC=C1C
InChIInChI=1S/C14H25N.C2H4O2/c1-3-4-5-6-7-8-9-12-15-13-10-11-14(15)2;1-2(3)4/h10-11,13H,3-9,12H2,1-2H3;1H3,(H,3,4)
InChIKeyPDDCOSONPQZCCL-UHFFFAOYSA-N
XLogP1.81
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-undecyl-1H-pyrrol-1-ium acetate
CID 171615989
1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride
CID 171616133
2-propyl-1-undecyl-1H-pyrrol-1-ium chloride
CID 171615349
1-octyl-3-propyl-1H-pyrrol-1-ium acetate
CID 171615725
2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615624
2-butyl-1-heptyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615315
zinc;hexane;diacetate
CID 174575867
1-decylpyrrolidin-1-ium acetate
CID 171569626
butylphosphanium diacetate
CID 172711940
butylphosphanium acetate
CID 18551477
5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate
CID 102529685
octadecanoate dihydroxide
CID 22409007

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-nonyl-1H-pyrrol-1-ium acetate?
The IUPAC name of 2-methyl-1-nonyl-1H-pyrrol-1-ium acetate (CID 171616054) is 2-methyl-1-nonyl-1H-pyrrol-1-ium acetate.
What is the SMILES notation for 2-methyl-1-nonyl-1H-pyrrol-1-ium acetate?
The canonical SMILES for 2-methyl-1-nonyl-1H-pyrrol-1-ium acetate is CC(=O)[O-].CCCCCCCCC[NH+]1C=CC=C1C.
What is the InChIKey of 2-methyl-1-nonyl-1H-pyrrol-1-ium acetate?
The InChIKey is PDDCOSONPQZCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N.C2H4O2/c1-3-4-5-6-7-8-9-12-15-13-10-11-14(15)2;1-2(3)4/h10-11,13H,3-9,12H2,1-2H3;1H3,(H,3,4).
What are the key properties of 2-methyl-1-nonyl-1H-pyrrol-1-ium acetate?
2-methyl-1-nonyl-1H-pyrrol-1-ium acetate has a molecular weight of 267.41 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-nonyl-1H-pyrrol-1-ium acetate is sourced from PubChem (CID 171616054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).