1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide

C18H28Br2N2+2 — CID 126960257

IUPAC1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide
SMILESBr.Br.Cc1cc(C)c[n+](CCCC[n+]2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H26N2.2BrH/c1-15-9-16(2)12-19(11-15)7-5-6-8-20-13-17(3)10-18(4)14-20;;/h9-14H,5-8H2,1-4H3;2*1H/q+2;;
InChIKeyBBKDMOLNFPUGMN-UHFFFAOYSA-N
MW432.24 g/mol
LogP4.13
Rot. Bonds5

About 1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide

1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide (PubChem CID 126960257) has the molecular formula C18H28Br2N2+2 and a molecular weight of 432.24 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide
PubChem CID126960257
Molecular FormulaC18H28Br2N2+2
Molecular Weight432.24 g/mol
Exact Mass430.06
IUPAC Name1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide
SMILESBr.Br.Cc1cc(C)c[n+](CCCC[n+]2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H26N2.2BrH/c1-15-9-16(2)12-19(11-15)7-5-6-8-20-13-17(3)10-18(4)14-20;;/h9-14H,5-8H2,1-4H3;2*1H/q+2;;
InChIKeyBBKDMOLNFPUGMN-UHFFFAOYSA-N
XLogP4.13
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 54.13
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-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide
CID 126960264
1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide
CID 174818728
1-[2-[2-[2-[2-(3,5-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyridin-1-ium
CID 24742174
10-(3,5-dimethylpyridin-1-ium-1-yl)decyl-ethyl-dimethylazanium
CID 11217194
1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium
CID 69030085
3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
CID 24781686
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium;tetrahydrobromide
CID 174105717
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
3,5-dibromo-1-decylpyridin-1-ium
CID 53315265
3,5-diheptyl-1-nonadecylpyridin-1-ium
CID 69395824
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium
CID 69395325

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide?
The IUPAC name of 1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide (CID 126960257) is 1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide.
What is the SMILES notation for 1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide?
The canonical SMILES for 1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide is Br.Br.Cc1cc(C)c[n+](CCCC[n+]2cc(C)cc(C)c2)c1.
What is the InChIKey of 1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide?
The InChIKey is BBKDMOLNFPUGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2.2BrH/c1-15-9-16(2)12-19(11-15)7-5-6-8-20-13-17(3)10-18(4)14-20;;/h9-14H,5-8H2,1-4H3;2*1H/q+2;;.
What are the key properties of 1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide?
1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide has a molecular weight of 432.24 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide is sourced from PubChem (CID 126960257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).