1-methyl-3-tricosylpyrrole

C28H53N — CID 68544519

IUPAC1-methyl-3-tricosylpyrrole
SMILESCCCCCCCCCCCCCCCCCCCCCCCc1ccn(C)c1
InChIInChI=1S/C28H53N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-25-26-29(2)27-28/h25-27H,3-24H2,1-2H3
InChIKeyWLHHDSVOOPHDTE-UHFFFAOYSA-N
MW403.74 g/mol
LogP9.78
Rot. Bonds22

About 1-methyl-3-tricosylpyrrole

1-methyl-3-tricosylpyrrole (PubChem CID 68544519) has the molecular formula C28H53N and a molecular weight of 403.74 g/mol. Its IUPAC name is 1-methyl-3-tricosylpyrrole.

Molecular Properties

Compound Name1-methyl-3-tricosylpyrrole
PubChem CID68544519
Molecular FormulaC28H53N
Molecular Weight403.74 g/mol
Exact Mass403.42
IUPAC Name1-methyl-3-tricosylpyrrole
SMILESCCCCCCCCCCCCCCCCCCCCCCCc1ccn(C)c1
InChIInChI=1S/C28H53N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-25-26-29(2)27-28/h25-27H,3-24H2,1-2H3
InChIKeyWLHHDSVOOPHDTE-UHFFFAOYSA-N
XLogP9.78
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.74
LogP ≤ 59.78
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

3-dodecyl-1-ethylpyrrole
CID 66960014
3-pentyl-1-phenylpyrrole
CID 177458956
3-propyl-1-undecylpyrrole;hydrochloride
CID 175874758
1-butyl-4-nonylbenzene
CID 59545302
1,3-dibutylpyrrole;hydrochloride
CID 175874933
1-dodecyl-3-propylpyrrole;formonitrile
CID 175849627
O-[2-(1-methylpyrrol-3-yl)ethyl]hydroxylamine
CID 70323596
N-butyl-2-(1-methylpyrrol-3-yl)acetamide
CID 110768899
(1-methylpyrrol-3-yl)methanethiol
CID 130306136
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octylbenzene
CID 16607

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-tricosylpyrrole?
The IUPAC name of 1-methyl-3-tricosylpyrrole (CID 68544519) is 1-methyl-3-tricosylpyrrole.
What is the SMILES notation for 1-methyl-3-tricosylpyrrole?
The canonical SMILES for 1-methyl-3-tricosylpyrrole is CCCCCCCCCCCCCCCCCCCCCCCc1ccn(C)c1.
What is the InChIKey of 1-methyl-3-tricosylpyrrole?
The InChIKey is WLHHDSVOOPHDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-25-26-29(2)27-28/h25-27H,3-24H2,1-2H3.
What are the key properties of 1-methyl-3-tricosylpyrrole?
1-methyl-3-tricosylpyrrole has a molecular weight of 403.74 g/mol, XLogP of 9.78, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-tricosylpyrrole is sourced from PubChem (CID 68544519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).