3,4-didodecyl-1H-pyrrole

C28H53N — CID 21248191

IUPAC3,4-didodecyl-1H-pyrrole
SMILESCCCCCCCCCCCCc1c[nH]cc1CCCCCCCCCCCC
InChIInChI=1S/C28H53N/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-29-26-28(27)24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29H,3-24H2,1-2H3
InChIKeyGNAYKOWEIVXTTI-UHFFFAOYSA-N
MW403.74 g/mol
LogP9.94
Rot. Bonds22

About 3,4-didodecyl-1H-pyrrole

3,4-didodecyl-1H-pyrrole (PubChem CID 21248191) has the molecular formula C28H53N and a molecular weight of 403.74 g/mol. Its IUPAC name is 3,4-didodecyl-1H-pyrrole.

Molecular Properties

Compound Name3,4-didodecyl-1H-pyrrole
PubChem CID21248191
Molecular FormulaC28H53N
Molecular Weight403.74 g/mol
Exact Mass403.42
IUPAC Name3,4-didodecyl-1H-pyrrole
SMILESCCCCCCCCCCCCc1c[nH]cc1CCCCCCCCCCCC
InChIInChI=1S/C28H53N/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-29-26-28(27)24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29H,3-24H2,1-2H3
InChIKeyGNAYKOWEIVXTTI-UHFFFAOYSA-N
XLogP9.94
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.74
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,4-didodecyl-1H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-Diethylpyrrole
CID 10909563
3-ethyl-4-methyl-1H-pyrrole
CID 10877070
3-Methyl-4-phenylpyrrole
CID 15164561
3-tert-butyl-1H-pyrrole
CID 11029829
4,5,6,7-Tetrahydroisoindole
CID 11788296
3-n-Octylpyrrole
CID 14510078
3-isopropyl-1H-pyrrole
CID 13165124
3-(3,4-dimethyl-2-tetradecylpyrrol-1-yl)-N-methylpropan-1-amine
CID 164609147
4,5,6,7-tetrahydro-2H-isoindol-5-amine
CID 15571645
1H-Pyrrole, 3-propyl-
CID 137076
Hemopyrrole
CID 79024
3-Heptylpyrrole
CID 258374

Frequently Asked Questions

What is the IUPAC name of 3,4-didodecyl-1H-pyrrole?
The IUPAC name of 3,4-didodecyl-1H-pyrrole (CID 21248191) is 3,4-didodecyl-1H-pyrrole.
What is the SMILES notation for 3,4-didodecyl-1H-pyrrole?
The canonical SMILES for 3,4-didodecyl-1H-pyrrole is CCCCCCCCCCCCc1c[nH]cc1CCCCCCCCCCCC.
What is the InChIKey of 3,4-didodecyl-1H-pyrrole?
The InChIKey is GNAYKOWEIVXTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-29-26-28(27)24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29H,3-24H2,1-2H3.
What are the key properties of 3,4-didodecyl-1H-pyrrole?
3,4-didodecyl-1H-pyrrole has a molecular weight of 403.74 g/mol, XLogP of 9.94, 22 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-didodecyl-1H-pyrrole is sourced from PubChem (CID 21248191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).