2-(11-decylhenicosan-11-yl)-1H-pyrrole

C35H67N — CID 173176306

IUPAC2-(11-decylhenicosan-11-yl)-1H-pyrrole
SMILESCCCCCCCCCCC(CCCCCCCCCC)(CCCCCCCCCC)c1ccc[nH]1
InChIInChI=1S/C35H67N/c1-4-7-10-13-16-19-22-25-30-35(34-29-28-33-36-34,31-26-23-20-17-14-11-8-5-2)32-27-24-21-18-15-12-9-6-3/h28-29,33,36H,4-27,30-32H2,1-3H3
InChIKeyIVYCYZMFIROEIU-UHFFFAOYSA-N
MW501.93 g/mol
LogP12.84
Rot. Bonds28

About 2-(11-decylhenicosan-11-yl)-1H-pyrrole

2-(11-decylhenicosan-11-yl)-1H-pyrrole (PubChem CID 173176306) has the molecular formula C35H67N and a molecular weight of 501.93 g/mol. Its IUPAC name is 2-(11-decylhenicosan-11-yl)-1H-pyrrole.

Molecular Properties

Compound Name2-(11-decylhenicosan-11-yl)-1H-pyrrole
PubChem CID173176306
Molecular FormulaC35H67N
Molecular Weight501.93 g/mol
Exact Mass501.53
IUPAC Name2-(11-decylhenicosan-11-yl)-1H-pyrrole
SMILESCCCCCCCCCCC(CCCCCCCCCC)(CCCCCCCCCC)c1ccc[nH]1
InChIInChI=1S/C35H67N/c1-4-7-10-13-16-19-22-25-30-35(34-29-28-33-36-34,31-26-23-20-17-14-11-8-5-2)32-27-24-21-18-15-12-9-6-3/h28-29,33,36H,4-27,30-32H2,1-3H3
InChIKeyIVYCYZMFIROEIU-UHFFFAOYSA-N
XLogP12.84
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.93
LogP ≤ 512.84
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

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CID 67818955
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CID 57192838
5-butylhexadecan-5-ylbenzene
CID 173084700
2-henicosyl-1H-pyrrole
CID 173176320
2-hexacosyl-1H-pyrrole
CID 173177329
3-nonyl-1H-pyridin-2-one
CID 91411158
1,3-bis(3-ethyldodecan-3-yl)benzene
CID 150177069
2-(8-ethylpentadecan-8-yl)phenol
CID 87184015
2-(11-ethylhenicosan-11-yl)phenol
CID 87183827
1-(1H-pyrrol-2-yl)octan-1-ol
CID 63749625
[3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid
CID 57256807
1-(5-butyldecan-5-yl)-2-methylbenzene
CID 173021095

Frequently Asked Questions

What is the IUPAC name of 2-(11-decylhenicosan-11-yl)-1H-pyrrole?
The IUPAC name of 2-(11-decylhenicosan-11-yl)-1H-pyrrole (CID 173176306) is 2-(11-decylhenicosan-11-yl)-1H-pyrrole.
What is the SMILES notation for 2-(11-decylhenicosan-11-yl)-1H-pyrrole?
The canonical SMILES for 2-(11-decylhenicosan-11-yl)-1H-pyrrole is CCCCCCCCCCC(CCCCCCCCCC)(CCCCCCCCCC)c1ccc[nH]1.
What is the InChIKey of 2-(11-decylhenicosan-11-yl)-1H-pyrrole?
The InChIKey is IVYCYZMFIROEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67N/c1-4-7-10-13-16-19-22-25-30-35(34-29-28-33-36-34,31-26-23-20-17-14-11-8-5-2)32-27-24-21-18-15-12-9-6-3/h28-29,33,36H,4-27,30-32H2,1-3H3.
What are the key properties of 2-(11-decylhenicosan-11-yl)-1H-pyrrole?
2-(11-decylhenicosan-11-yl)-1H-pyrrole has a molecular weight of 501.93 g/mol, XLogP of 12.84, 28 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-decylhenicosan-11-yl)-1H-pyrrole is sourced from PubChem (CID 173176306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).