3,4-dihexyl-1H-pyrrole

C16H29N — CID 67204335

IUPAC3,4-dihexyl-1H-pyrrole
SMILESCCCCCCc1c[nH]cc1CCCCCC
InChIInChI=1S/C16H29N/c1-3-5-7-9-11-15-13-17-14-16(15)12-10-8-6-4-2/h13-14,17H,3-12H2,1-2H3
InChIKeyNZCKWPBBYINXJT-UHFFFAOYSA-N
MW235.41 g/mol
LogP5.26
Rot. Bonds10

About 3,4-dihexyl-1H-pyrrole

3,4-dihexyl-1H-pyrrole (PubChem CID 67204335) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is 3,4-dihexyl-1H-pyrrole.

Molecular Properties

Compound Name3,4-dihexyl-1H-pyrrole
PubChem CID67204335
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name3,4-dihexyl-1H-pyrrole
SMILESCCCCCCc1c[nH]cc1CCCCCC
InChIInChI=1S/C16H29N/c1-3-5-7-9-11-15-13-17-14-16(15)12-10-8-6-4-2/h13-14,17H,3-12H2,1-2H3
InChIKeyNZCKWPBBYINXJT-UHFFFAOYSA-N
XLogP5.26
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.41
LogP ≤ 55.26
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

4-hexyl-1H-pyrrole-3-carbonitrile
CID 59477721
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
N-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane
CID 142132074
3-hexyl-1H-pyrrol-2-ol
CID 140967880
4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774
3,4-didecylthiophene
CID 21200004
1,2-dihexylbenzene;hydrate
CID 172833093
carbonic acid;1,2-dihexylbenzene
CID 174444225

Frequently Asked Questions

What is the IUPAC name of 3,4-dihexyl-1H-pyrrole?
The IUPAC name of 3,4-dihexyl-1H-pyrrole (CID 67204335) is 3,4-dihexyl-1H-pyrrole.
What is the SMILES notation for 3,4-dihexyl-1H-pyrrole?
The canonical SMILES for 3,4-dihexyl-1H-pyrrole is CCCCCCc1c[nH]cc1CCCCCC.
What is the InChIKey of 3,4-dihexyl-1H-pyrrole?
The InChIKey is NZCKWPBBYINXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-3-5-7-9-11-15-13-17-14-16(15)12-10-8-6-4-2/h13-14,17H,3-12H2,1-2H3.
What are the key properties of 3,4-dihexyl-1H-pyrrole?
3,4-dihexyl-1H-pyrrole has a molecular weight of 235.41 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihexyl-1H-pyrrole is sourced from PubChem (CID 67204335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).