dodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium

C20H39N2+ — CID 91601822

IUPACdodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCn1cccc1
InChIInChI=1S/C20H39N2/c1-4-5-6-7-8-9-10-11-12-15-19-22(2,3)20-18-21-16-13-14-17-21/h13-14,16-17H,4-12,15,18-20H2,1-3H3/q+1
InChIKeyNHSIAPTWCGSYKY-UHFFFAOYSA-N
MW307.55 g/mol
LogP5.49
Rot. Bonds14

About dodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium

dodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium (PubChem CID 91601822) has the molecular formula C20H39N2+ and a molecular weight of 307.55 g/mol. Its IUPAC name is dodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium.

Molecular Properties

Compound Namedodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium
PubChem CID91601822
Molecular FormulaC20H39N2+
Molecular Weight307.55 g/mol
Exact Mass307.31
IUPAC Namedodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCn1cccc1
InChIInChI=1S/C20H39N2/c1-4-5-6-7-8-9-10-11-12-15-19-22(2,3)20-18-21-16-13-14-17-21/h13-14,16-17H,4-12,15,18-20H2,1-3H3/q+1
InChIKeyNHSIAPTWCGSYKY-UHFFFAOYSA-N
XLogP5.49
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-heptadecylpyrrole
CID 23344128
1-docosylpyrrole
CID 23344131
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
dodecyl-dimethyl-undecylazanium
CID 21491028
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969
heptyl-dimethyl-undecylazanium
CID 122480849

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium?
The IUPAC name of dodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium (CID 91601822) is dodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium.
What is the SMILES notation for dodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium?
The canonical SMILES for dodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium is CCCCCCCCCCCC[N+](C)(C)CCn1cccc1.
What is the InChIKey of dodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium?
The InChIKey is NHSIAPTWCGSYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N2/c1-4-5-6-7-8-9-10-11-12-15-19-22(2,3)20-18-21-16-13-14-17-21/h13-14,16-17H,4-12,15,18-20H2,1-3H3/q+1.
What are the key properties of dodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium?
dodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium has a molecular weight of 307.55 g/mol, XLogP of 5.49, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(2-pyrrol-1-ylethyl)azanium is sourced from PubChem (CID 91601822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).