1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium

C17H34N+ — CID 175583479

IUPAC1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESCCCCCCCCCCCC[N+]1=CC(C)CC1
InChIInChI=1S/C17H34N/c1-3-4-5-6-7-8-9-10-11-12-14-18-15-13-17(2)16-18/h16-17H,3-15H2,1-2H3/q+1
InChIKeyZXHBMZIKBQTJHM-UHFFFAOYSA-N
MW252.47 g/mol
LogP5.03
Rot. Bonds11

About 1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium

1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 175583479) has the molecular formula C17H34N+ and a molecular weight of 252.47 g/mol. Its IUPAC name is 1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID175583479
Molecular FormulaC17H34N+
Molecular Weight252.47 g/mol
Exact Mass252.27
IUPAC Name1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESCCCCCCCCCCCC[N+]1=CC(C)CC1
InChIInChI=1S/C17H34N/c1-3-4-5-6-7-8-9-10-11-12-14-18-15-13-17(2)16-18/h16-17H,3-15H2,1-2H3/q+1
InChIKeyZXHBMZIKBQTJHM-UHFFFAOYSA-N
XLogP5.03
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-dodecyl-4,5-dihydro-1H-imidazol-3-ium
CID 18981726
heptane;1-methyl-4-propan-2-ylcyclohexane
CID 145172646
1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide
CID 67791889
1,3-didodecyl-4,5-dihydroimidazol-1-ium
CID 91234193
1-bromotetradecylcyclopropane
CID 55193412
1-hexyl-4-(4-methylcyclohexyl)pyridin-1-ium
CID 59218339
3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride
CID 70272813
cis-(1R,2S)-1,2-dimethylcyclohexane;heptane
CID 142453951
1-cyclopropyloctylcyclopropane
CID 141276542
3-undecyl-1H-imidazol-3-ium
CID 69396571
octan-2-ylcyclopropane
CID 18968125
henoctacontane
CID 22086342

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of 1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium (CID 175583479) is 1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for 1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for 1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium is CCCCCCCCCCCC[N+]1=CC(C)CC1.
What is the InChIKey of 1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is ZXHBMZIKBQTJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N/c1-3-4-5-6-7-8-9-10-11-12-14-18-15-13-17(2)16-18/h16-17H,3-15H2,1-2H3/q+1.
What are the key properties of 1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium?
1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 252.47 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 175583479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).