2-heptadecyl-3H-pyrrole

C21H39N — CID 158298380

IUPAC2-heptadecyl-3H-pyrrole
SMILESCCCCCCCCCCCCCCCCCC1=NC=CC1
InChIInChI=1S/C21H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21/h17,20H,2-16,18-19H2,1H3
InChIKeyRWBFCKAMLPPJHD-UHFFFAOYSA-N
MW305.55 g/mol
LogP7.61
Rot. Bonds16

About 2-heptadecyl-3H-pyrrole

2-heptadecyl-3H-pyrrole (PubChem CID 158298380) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is 2-heptadecyl-3H-pyrrole.

Molecular Properties

Compound Name2-heptadecyl-3H-pyrrole
PubChem CID158298380
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC Name2-heptadecyl-3H-pyrrole
SMILESCCCCCCCCCCCCCCCCCC1=NC=CC1
InChIInChI=1S/C21H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21/h17,20H,2-16,18-19H2,1H3
InChIKeyRWBFCKAMLPPJHD-UHFFFAOYSA-N
XLogP7.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Hex-5-enyl-2-nonyl-3,4-dihydro-2H-pyrrole
CID 14106263
2-propyl-3H-pyrrole
CID 20586212
N-triacont-1-enyltriacontan-1-imine
CID 53654380
N-octadec-1-enyloctadecan-1-imine
CID 53764601
N-docos-1-enyldocosan-1-imine
CID 53785812
N-oct-1-enyloctan-1-imine
CID 53886192
N-dec-1-enyldecan-1-imine
CID 54403871
N-icos-1-enylicosan-1-imine
CID 54448965
N-[(Z)-prop-1-enyl]decan-2-imine
CID 88937235
ethane;2-methyl-3H-pyrrole
CID 91496644
N-[(Z)-hex-1-enyl]oct-1-en-3-imine
CID 124117736
N-dodec-1-enylbutan-2-imine
CID 141138012

Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-3H-pyrrole?
The IUPAC name of 2-heptadecyl-3H-pyrrole (CID 158298380) is 2-heptadecyl-3H-pyrrole.
What is the SMILES notation for 2-heptadecyl-3H-pyrrole?
The canonical SMILES for 2-heptadecyl-3H-pyrrole is CCCCCCCCCCCCCCCCCC1=NC=CC1.
What is the InChIKey of 2-heptadecyl-3H-pyrrole?
The InChIKey is RWBFCKAMLPPJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21/h17,20H,2-16,18-19H2,1H3.
What are the key properties of 2-heptadecyl-3H-pyrrole?
2-heptadecyl-3H-pyrrole has a molecular weight of 305.55 g/mol, XLogP of 7.61, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-3H-pyrrole is sourced from PubChem (CID 158298380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).