1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide

C18H30Br4N2+2 — CID 174105893

IUPAC1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide
SMILESBr.Br.Br.Br.Cc1cc[n+](CCCC[n+]2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C18H26N2.4BrH/c1-15-7-11-19(13-17(15)3)9-5-6-10-20-12-8-16(2)18(4)14-20;;;;/h7-8,11-14H,5-6,9-10H2,1-4H3;4*1H/q+2;;;;
InChIKeyLLTMZLXAXLIKQE-UHFFFAOYSA-N
MW594.07 g/mol
LogP5.29
Rot. Bonds5

About 1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide

1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide (PubChem CID 174105893) has the molecular formula C18H30Br4N2+2 and a molecular weight of 594.07 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide.

Molecular Properties

Compound Name1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide
PubChem CID174105893
Molecular FormulaC18H30Br4N2+2
Molecular Weight594.07 g/mol
Exact Mass589.91
IUPAC Name1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide
SMILESBr.Br.Br.Br.Cc1cc[n+](CCCC[n+]2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C18H26N2.4BrH/c1-15-7-11-19(13-17(15)3)9-5-6-10-20-12-8-16(2)18(4)14-20;;;;/h7-8,11-14H,5-6,9-10H2,1-4H3;4*1H/q+2;;;;
InChIKeyLLTMZLXAXLIKQE-UHFFFAOYSA-N
XLogP5.29
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.07
LogP ≤ 55.29
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

3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium
CID 172537315
3,4-dimethyl-1-octylpyridin-1-ium
CID 69395845
3,4-dimethyl-1-octadecylpyridin-1-ium bromide
CID 86082407
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
3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium
CID 24781102
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium;tetrahydrobromide
CID 174105717
3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide
CID 24781101
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium
CID 158640296
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
CID 10527247
1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium
CID 58338513

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide?
The IUPAC name of 1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide (CID 174105893) is 1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide.
What is the SMILES notation for 1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide?
The canonical SMILES for 1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide is Br.Br.Br.Br.Cc1cc[n+](CCCC[n+]2ccc(C)c(C)c2)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide?
The InChIKey is LLTMZLXAXLIKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2.4BrH/c1-15-7-11-19(13-17(15)3)9-5-6-10-20-12-8-16(2)18(4)14-20;;;;/h7-8,11-14H,5-6,9-10H2,1-4H3;4*1H/q+2;;;;.
What are the key properties of 1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide?
1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide has a molecular weight of 594.07 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide is sourced from PubChem (CID 174105893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).