1-methyl-2,3-dioctadecylpyridin-1-ium

C42H80N+ — CID 90933587

IUPAC1-methyl-2,3-dioctadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCc1ccc[n+](C)c1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H80N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41-38-36-40-43(3)42(41)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,38,40H,4-35,37,39H2,1-3H3/q+1
InChIKeyLUJQUFNQJYKVOP-UHFFFAOYSA-N
MW599.11 g/mol
LogP14.12
Rot. Bonds34

About 1-methyl-2,3-dioctadecylpyridin-1-ium

1-methyl-2,3-dioctadecylpyridin-1-ium (PubChem CID 90933587) has the molecular formula C42H80N+ and a molecular weight of 599.11 g/mol. Its IUPAC name is 1-methyl-2,3-dioctadecylpyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2,3-dioctadecylpyridin-1-ium
PubChem CID90933587
Molecular FormulaC42H80N+
Molecular Weight599.11 g/mol
Exact Mass598.63
IUPAC Name1-methyl-2,3-dioctadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCc1ccc[n+](C)c1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H80N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41-38-36-40-43(3)42(41)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,38,40H,4-35,37,39H2,1-3H3/q+1
InChIKeyLUJQUFNQJYKVOP-UHFFFAOYSA-N
XLogP14.12
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.11
LogP ≤ 514.12
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

2,3-dihexadecyl-1-octadecylpyridin-1-ium
CID 69394847
1,2,3-tri(tridecyl)pyridin-1-ium
CID 69393542
2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid
CID 69478588
2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid
CID 69478581
3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate
CID 175157184
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(undecyl)benzene
CID 3019479
1,2-dihexylbenzene;hydrate
CID 172833093
1-methyl-2-tetradecylpyridin-1-ium bromide
CID 57359904

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3-dioctadecylpyridin-1-ium?
The IUPAC name of 1-methyl-2,3-dioctadecylpyridin-1-ium (CID 90933587) is 1-methyl-2,3-dioctadecylpyridin-1-ium.
What is the SMILES notation for 1-methyl-2,3-dioctadecylpyridin-1-ium?
The canonical SMILES for 1-methyl-2,3-dioctadecylpyridin-1-ium is CCCCCCCCCCCCCCCCCCc1ccc[n+](C)c1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-methyl-2,3-dioctadecylpyridin-1-ium?
The InChIKey is LUJQUFNQJYKVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41-38-36-40-43(3)42(41)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,38,40H,4-35,37,39H2,1-3H3/q+1.
What are the key properties of 1-methyl-2,3-dioctadecylpyridin-1-ium?
1-methyl-2,3-dioctadecylpyridin-1-ium has a molecular weight of 599.11 g/mol, XLogP of 14.12, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3-dioctadecylpyridin-1-ium is sourced from PubChem (CID 90933587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).