3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

C28H46N2+2 — CID 69293685

IUPAC3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCc1c[n+](C)ccc1-c1cc[n+](C)cc1
InChIInChI=1S/C28H46N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-25-30(3)24-21-28(27)26-19-22-29(2)23-20-26/h19-25H,4-18H2,1-3H3/q+2
InChIKeyFWKYSDRBERJQOJ-UHFFFAOYSA-N
MW410.69 g/mol
LogP7.03
Rot. Bonds16

About 3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 69293685) has the molecular formula C28H46N2+2 and a molecular weight of 410.69 g/mol. Its IUPAC name is 3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID69293685
Molecular FormulaC28H46N2+2
Molecular Weight410.69 g/mol
Exact Mass410.37
IUPAC Name3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCc1c[n+](C)ccc1-c1cc[n+](C)cc1
InChIInChI=1S/C28H46N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-25-30(3)24-21-28(27)26-19-22-29(2)23-20-26/h19-25H,4-18H2,1-3H3/q+2
InChIKeyFWKYSDRBERJQOJ-UHFFFAOYSA-N
XLogP7.03
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 57.03
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

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CID 69388819
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CID 68546640
1-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
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CID 19371073
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CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
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CID 3019479

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium (CID 69293685) is 3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium is CCCCCCCCCCCCCCCCc1c[n+](C)ccc1-c1cc[n+](C)cc1.
What is the InChIKey of 3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is FWKYSDRBERJQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-25-30(3)24-21-28(27)26-19-22-29(2)23-20-26/h19-25H,4-18H2,1-3H3/q+2.
What are the key properties of 3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 410.69 g/mol, XLogP of 7.03, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 69293685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).