1-decyl-2-propyl-1H-pyrrol-1-ium acetate

C19H35NO2 — CID 171615352

IUPAC1-decyl-2-propyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCC[NH+]1C=CC=C1CCC
InChIInChI=1S/C17H31N.C2H4O2/c1-3-5-6-7-8-9-10-11-15-18-16-12-14-17(18)13-4-2;1-2(3)4/h12,14,16H,3-11,13,15H2,1-2H3;1H3,(H,3,4)
InChIKeyNXUARHKFFVMWOG-UHFFFAOYSA-N
MW309.49 g/mol
LogP2.98
Rot. Bonds11

About 1-decyl-2-propyl-1H-pyrrol-1-ium acetate

1-decyl-2-propyl-1H-pyrrol-1-ium acetate (PubChem CID 171615352) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is 1-decyl-2-propyl-1H-pyrrol-1-ium acetate.

Molecular Properties

Compound Name1-decyl-2-propyl-1H-pyrrol-1-ium acetate
PubChem CID171615352
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Name1-decyl-2-propyl-1H-pyrrol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCC[NH+]1C=CC=C1CCC
InChIInChI=1S/C17H31N.C2H4O2/c1-3-5-6-7-8-9-10-11-15-18-16-12-14-17(18)13-4-2;1-2(3)4/h12,14,16H,3-11,13,15H2,1-2H3;1H3,(H,3,4)
InChIKeyNXUARHKFFVMWOG-UHFFFAOYSA-N
XLogP2.98
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.49
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 1-decyl-2-propyl-1H-pyrrol-1-ium acetate?
The IUPAC name of 1-decyl-2-propyl-1H-pyrrol-1-ium acetate (CID 171615352) is 1-decyl-2-propyl-1H-pyrrol-1-ium acetate.
What is the SMILES notation for 1-decyl-2-propyl-1H-pyrrol-1-ium acetate?
The canonical SMILES for 1-decyl-2-propyl-1H-pyrrol-1-ium acetate is CC(=O)[O-].CCCCCCCCCC[NH+]1C=CC=C1CCC.
What is the InChIKey of 1-decyl-2-propyl-1H-pyrrol-1-ium acetate?
The InChIKey is NXUARHKFFVMWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N.C2H4O2/c1-3-5-6-7-8-9-10-11-15-18-16-12-14-17(18)13-4-2;1-2(3)4/h12,14,16H,3-11,13,15H2,1-2H3;1H3,(H,3,4).
What are the key properties of 1-decyl-2-propyl-1H-pyrrol-1-ium acetate?
1-decyl-2-propyl-1H-pyrrol-1-ium acetate has a molecular weight of 309.49 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2-propyl-1H-pyrrol-1-ium acetate is sourced from PubChem (CID 171615352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).