2,3-dihexadecyl-1H-pyrrole

C36H69N — CID 175695832

IUPAC2,3-dihexadecyl-1H-pyrrole
SMILESCCCCCCCCCCCCCCCCc1cc[nH]c1CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H69N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33-34-37-36(35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37H,3-32H2,1-2H3
InChIKeyFSPQFJZPBJKDEH-UHFFFAOYSA-N
MW515.96 g/mol
LogP13.06
Rot. Bonds30

About 2,3-dihexadecyl-1H-pyrrole

2,3-dihexadecyl-1H-pyrrole (PubChem CID 175695832) has the molecular formula C36H69N and a molecular weight of 515.96 g/mol. Its IUPAC name is 2,3-dihexadecyl-1H-pyrrole.

Molecular Properties

Compound Name2,3-dihexadecyl-1H-pyrrole
PubChem CID175695832
Molecular FormulaC36H69N
Molecular Weight515.96 g/mol
Exact Mass515.54
IUPAC Name2,3-dihexadecyl-1H-pyrrole
SMILESCCCCCCCCCCCCCCCCc1cc[nH]c1CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H69N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33-34-37-36(35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37H,3-32H2,1-2H3
InChIKeyFSPQFJZPBJKDEH-UHFFFAOYSA-N
XLogP13.06
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.96
LogP ≤ 513.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-dodecyl-2-ethyl-1H-pyrrole
CID 155659713
(2-pentyl-1H-pyrrol-3-yl)methanol
CID 67828685
2-methyl-3-pentadecyl-1H-pyrrole
CID 173176418
2-methyl-3-tetracosyl-1H-pyrrole
CID 173176335
2-methyl-3-tetradecyl-1H-pyrrole;hydrobromide
CID 174987757
3-hexyl-1H-pyrrol-2-ol
CID 140967880
2-pentyl-1H-pyrrol-3-amine
CID 69371846
3-docosyl-1H-pyrrole-2-carbaldehyde
CID 163030493
3-icosyl-1H-pyrrole-2-carbaldehyde
CID 162936507
3-(3-butyl-1H-pyrrol-2-yl)propyl-triethoxysilane
CID 91394935
3-hydroxy-4-octadecyl-1H-pyridin-2-one
CID 151285880
1-dodecyl-2-hexylbenzene
CID 19371073

Frequently Asked Questions

What is the IUPAC name of 2,3-dihexadecyl-1H-pyrrole?
The IUPAC name of 2,3-dihexadecyl-1H-pyrrole (CID 175695832) is 2,3-dihexadecyl-1H-pyrrole.
What is the SMILES notation for 2,3-dihexadecyl-1H-pyrrole?
The canonical SMILES for 2,3-dihexadecyl-1H-pyrrole is CCCCCCCCCCCCCCCCc1cc[nH]c1CCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-dihexadecyl-1H-pyrrole?
The InChIKey is FSPQFJZPBJKDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33-34-37-36(35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37H,3-32H2,1-2H3.
What are the key properties of 2,3-dihexadecyl-1H-pyrrole?
2,3-dihexadecyl-1H-pyrrole has a molecular weight of 515.96 g/mol, XLogP of 13.06, 30 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexadecyl-1H-pyrrole is sourced from PubChem (CID 175695832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).