3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium

C18H26N2+2 — CID 172537315

IUPAC3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium
SMILESCc1cc[n+](CCCCC[n+]2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H26N2/c1-16-7-12-19(13-8-16)10-5-4-6-11-20-14-9-17(2)18(3)15-20/h7-9,12-15H,4-6,10-11H2,1-3H3/q+2
InChIKeyISMGGKWJHKRNRL-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.06
Rot. Bonds6

About 3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium

3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium (PubChem CID 172537315) has the molecular formula C18H26N2+2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium.

Molecular Properties

Compound Name3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium
PubChem CID172537315
Molecular FormulaC18H26N2+2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium
SMILESCc1cc[n+](CCCCC[n+]2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H26N2/c1-16-7-12-19(13-8-16)10-5-4-6-11-20-14-9-17(2)18(3)15-20/h7-9,12-15H,4-6,10-11H2,1-3H3/q+2
InChIKeyISMGGKWJHKRNRL-UHFFFAOYSA-N
XLogP3.06
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.06
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

1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide
CID 174105893
3,4-dimethyl-1-octylpyridin-1-ium
CID 69395845
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
3,4-dimethyl-1-octadecylpyridin-1-ium bromide
CID 86082407
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
1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium
CID 24742172
1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate
CID 87942549
6-(4-methylpyridin-1-ium-1-yl)hexane-1-thiol
CID 118937454
12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol
CID 118937403
4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
CID 24742848
9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide
CID 118937422

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium?
The IUPAC name of 3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium (CID 172537315) is 3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium.
What is the SMILES notation for 3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium?
The canonical SMILES for 3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium is Cc1cc[n+](CCCCC[n+]2ccc(C)c(C)c2)cc1.
What is the InChIKey of 3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium?
The InChIKey is ISMGGKWJHKRNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-16-7-12-19(13-8-16)10-5-4-6-11-20-14-9-17(2)18(3)15-20/h7-9,12-15H,4-6,10-11H2,1-3H3/q+2.
What are the key properties of 3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium?
3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium has a molecular weight of 270.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium is sourced from PubChem (CID 172537315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).