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

C17H26Br2N2+2 — CID 126960264

IUPAC1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide
SMILESBr.Br.Cc1cc(C)c[n+](CCC[n+]2cc(C)cc(C)c2)c1
InChIInChI=1S/C17H24N2.2BrH/c1-14-8-15(2)11-18(10-14)6-5-7-19-12-16(3)9-17(4)13-19;;/h8-13H,5-7H2,1-4H3;2*1H/q+2;;
InChIKeyQKALTYLGXSQQQP-UHFFFAOYSA-N
MW418.22 g/mol
LogP3.74
Rot. Bonds4

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

1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide (PubChem CID 126960264) has the molecular formula C17H26Br2N2+2 and a molecular weight of 418.22 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide
PubChem CID126960264
Molecular FormulaC17H26Br2N2+2
Molecular Weight418.22 g/mol
Exact Mass416.05
IUPAC Name1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide
SMILESBr.Br.Cc1cc(C)c[n+](CCC[n+]2cc(C)cc(C)c2)c1
InChIInChI=1S/C17H24N2.2BrH/c1-14-8-15(2)11-18(10-14)6-5-7-19-12-16(3)9-17(4)13-19;;/h8-13H,5-7H2,1-4H3;2*1H/q+2;;
InChIKeyQKALTYLGXSQQQP-UHFFFAOYSA-N
XLogP3.74
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.22
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide
CID 126960257
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
1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium
CID 69030085
10-(3,5-dimethylpyridin-1-ium-1-yl)decyl-ethyl-dimethylazanium
CID 11217194
3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
CID 24781686
1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium
CID 177495576
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
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
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
3,5-dibromo-1-decylpyridin-1-ium
CID 53315265

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide?
The IUPAC name of 1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide (CID 126960264) is 1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide?
The canonical SMILES for 1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide is Br.Br.Cc1cc(C)c[n+](CCC[n+]2cc(C)cc(C)c2)c1.
What is the InChIKey of 1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide?
The InChIKey is QKALTYLGXSQQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2.2BrH/c1-14-8-15(2)11-18(10-14)6-5-7-19-12-16(3)9-17(4)13-19;;/h8-13H,5-7H2,1-4H3;2*1H/q+2;;.
What are the key properties of 1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide?
1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide has a molecular weight of 418.22 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide is sourced from PubChem (CID 126960264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).