3-dodecyl-1-ethylpyrrole

C18H33N — CID 66960014

IUPAC3-dodecyl-1-ethylpyrrole
SMILESCCCCCCCCCCCCc1ccn(CC)c1
InChIInChI=1S/C18H33N/c1-3-5-6-7-8-9-10-11-12-13-14-18-15-16-19(4-2)17-18/h15-17H,3-14H2,1-2H3
InChIKeyNBQWWKHLFUKXRZ-UHFFFAOYSA-N
MW263.47 g/mol
LogP5.97
Rot. Bonds12

About 3-dodecyl-1-ethylpyrrole

3-dodecyl-1-ethylpyrrole (PubChem CID 66960014) has the molecular formula C18H33N and a molecular weight of 263.47 g/mol. Its IUPAC name is 3-dodecyl-1-ethylpyrrole.

Molecular Properties

Compound Name3-dodecyl-1-ethylpyrrole
PubChem CID66960014
Molecular FormulaC18H33N
Molecular Weight263.47 g/mol
Exact Mass263.26
IUPAC Name3-dodecyl-1-ethylpyrrole
SMILESCCCCCCCCCCCCc1ccn(CC)c1
InChIInChI=1S/C18H33N/c1-3-5-6-7-8-9-10-11-12-13-14-18-15-16-19(4-2)17-18/h15-17H,3-14H2,1-2H3
InChIKeyNBQWWKHLFUKXRZ-UHFFFAOYSA-N
XLogP5.97
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.47
LogP ≤ 55.97
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

1-methyl-3-tricosylpyrrole
CID 68544519
3-propyl-1-undecylpyrrole;hydrochloride
CID 175874758
1,3-dibutylpyrrole;hydrochloride
CID 175874933
1-dodecyl-3-propylpyrrole;formonitrile
CID 175849627
3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid
CID 175875008
(Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine
CID 130424625
3-pentyl-1-phenylpyrrole
CID 177458956
(1-heptylpyrrol-3-yl)methanol
CID 66399953
1-ethyl-N-pentylpyrrol-3-amine
CID 172688744
1-butyl-4-nonylbenzene
CID 59545302
N-[(1-ethylpyrrol-3-yl)methyl]heptan-2-amine
CID 66398852
4-(3-dodecylpyrrol-1-yl)-2,2,6,6-tetramethylpiperidine
CID 141053090

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-1-ethylpyrrole?
The IUPAC name of 3-dodecyl-1-ethylpyrrole (CID 66960014) is 3-dodecyl-1-ethylpyrrole.
What is the SMILES notation for 3-dodecyl-1-ethylpyrrole?
The canonical SMILES for 3-dodecyl-1-ethylpyrrole is CCCCCCCCCCCCc1ccn(CC)c1.
What is the InChIKey of 3-dodecyl-1-ethylpyrrole?
The InChIKey is NBQWWKHLFUKXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N/c1-3-5-6-7-8-9-10-11-12-13-14-18-15-16-19(4-2)17-18/h15-17H,3-14H2,1-2H3.
What are the key properties of 3-dodecyl-1-ethylpyrrole?
3-dodecyl-1-ethylpyrrole has a molecular weight of 263.47 g/mol, XLogP of 5.97, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-1-ethylpyrrole is sourced from PubChem (CID 66960014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).