4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium

C28H38N2+2 — CID 24742848

IUPAC4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
SMILESCc1cc[n+](CCCCCc2ccccc2CCCCC[n+]2ccc(C)cc2)cc1
InChIInChI=1S/C28H38N2/c1-25-15-21-29(22-16-25)19-9-3-5-11-27-13-7-8-14-28(27)12-6-4-10-20-30-23-17-26(2)18-24-30/h7-8,13-18,21-24H,3-6,9-12,19-20H2,1-2H3/q+2
InChIKeyLVMMHOZURJGANH-UHFFFAOYSA-N
MW402.63 g/mol
LogP5.70
Rot. Bonds12

About 4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium

4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium (PubChem CID 24742848) has the molecular formula C28H38N2+2 and a molecular weight of 402.63 g/mol. Its IUPAC name is 4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium.

Molecular Properties

Compound Name4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
PubChem CID24742848
Molecular FormulaC28H38N2+2
Molecular Weight402.63 g/mol
Exact Mass402.30
IUPAC Name4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
SMILESCc1cc[n+](CCCCCc2ccccc2CCCCC[n+]2ccc(C)cc2)cc1
InChIInChI=1S/C28H38N2/c1-25-15-21-29(22-16-25)19-9-3-5-11-27-13-7-8-14-28(27)12-6-4-10-20-30-23-17-26(2)18-24-30/h7-8,13-18,21-24H,3-6,9-12,19-20H2,1-2H3/q+2
InChIKeyLVMMHOZURJGANH-UHFFFAOYSA-N
XLogP5.70
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 55.70
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

4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium
CID 72721466
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium;tetrahydrobromide
CID 174105717
4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
CID 10527247
4-methyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
CID 24781680
3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium
CID 172537315
6-(4-methylpyridin-1-ium-1-yl)hexane-1-thiol
CID 118937454
12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol
CID 118937403
2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
CID 72721468
9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide
CID 118937422
3,4-di(pentadecyl)-1-undecylpyridin-1-ium
CID 69389970
3,4-dioctyl-1-pentadecylpyridin-1-ium
CID 69391352

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium?
The IUPAC name of 4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium (CID 24742848) is 4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium.
What is the SMILES notation for 4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium?
The canonical SMILES for 4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium is Cc1cc[n+](CCCCCc2ccccc2CCCCC[n+]2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium?
The InChIKey is LVMMHOZURJGANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2/c1-25-15-21-29(22-16-25)19-9-3-5-11-27-13-7-8-14-28(27)12-6-4-10-20-30-23-17-26(2)18-24-30/h7-8,13-18,21-24H,3-6,9-12,19-20H2,1-2H3/q+2.
What are the key properties of 4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium?
4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium has a molecular weight of 402.63 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium is sourced from PubChem (CID 24742848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).