4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium

C32H54N2+2 — CID 24865584

IUPAC4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium
SMILESCC(C)CCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCC(C)C)cc2)cc1
InChIInChI=1S/C32H54N2/c1-29(2)15-17-31-19-25-33(26-20-31)23-13-11-9-7-5-6-8-10-12-14-24-34-27-21-32(22-28-34)18-16-30(3)4/h19-22,25-30H,5-18,23-24H2,1-4H3/q+2
InChIKeyRRXBSRRINXECPN-UHFFFAOYSA-N
MW466.80 g/mol
LogP8.04
Rot. Bonds19

About 4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium

4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium (PubChem CID 24865584) has the molecular formula C32H54N2+2 and a molecular weight of 466.80 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium.

Molecular Properties

Compound Name4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium
PubChem CID24865584
Molecular FormulaC32H54N2+2
Molecular Weight466.80 g/mol
Exact Mass466.43
IUPAC Name4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium
SMILESCC(C)CCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCC(C)C)cc2)cc1
InChIInChI=1S/C32H54N2/c1-29(2)15-17-31-19-25-33(26-20-31)23-13-11-9-7-5-6-8-10-12-14-24-34-27-21-32(22-28-34)18-16-30(3)4/h19-22,25-30H,5-18,23-24H2,1-4H3/q+2
InChIKeyRRXBSRRINXECPN-UHFFFAOYSA-N
XLogP8.04
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.80
LogP ≤ 58.04
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'}

Analyze 4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium with MolForge

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Related Compounds

1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-hexadecyl-4-propylpyridin-1-ium
CID 69389334
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561
1-octyl-4-propylpyridin-1-ium
CID 18377811
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium?
The IUPAC name of 4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium (CID 24865584) is 4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium.
What is the SMILES notation for 4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium?
The canonical SMILES for 4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium is CC(C)CCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCC(C)C)cc2)cc1.
What is the InChIKey of 4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium?
The InChIKey is RRXBSRRINXECPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N2/c1-29(2)15-17-31-19-25-33(26-20-31)23-13-11-9-7-5-6-8-10-12-14-24-34-27-21-32(22-28-34)18-16-30(3)4/h19-22,25-30H,5-18,23-24H2,1-4H3/q+2.
What are the key properties of 4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium?
4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium has a molecular weight of 466.80 g/mol, XLogP of 8.04, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-1-[12-[4-(3-methylbutyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium is sourced from PubChem (CID 24865584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).