3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine

C22H25Br3N6 — CID 158732907

IUPAC3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine
SMILESBrCCCBr.BrCCCn1cnc(-c2cccnc2)c1.c1cncc(-c2cnc[nH]2)c1
InChIInChI=1S/C11H12BrN3.C8H7N3.C3H6Br2/c12-4-2-6-15-8-11(14-9-15)10-3-1-5-13-7-10;1-2-7(4-9-3-1)8-5-10-6-11-8;4-2-1-3-5/h1,3,5,7-9H,2,4,6H2;1-6H,(H,10,11);1-3H2
InChIKeyILHXUYDVMHWJDP-UHFFFAOYSA-N
MW613.20 g/mol
LogP6.37
Rot. Bonds7

About 3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine

3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine (PubChem CID 158732907) has the molecular formula C22H25Br3N6 and a molecular weight of 613.20 g/mol. Its IUPAC name is 3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine.

Molecular Properties

Compound Name3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine
PubChem CID158732907
Molecular FormulaC22H25Br3N6
Molecular Weight613.20 g/mol
Exact Mass609.97
IUPAC Name3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine
SMILESBrCCCBr.BrCCCn1cnc(-c2cccnc2)c1.c1cncc(-c2cnc[nH]2)c1
InChIInChI=1S/C11H12BrN3.C8H7N3.C3H6Br2/c12-4-2-6-15-8-11(14-9-15)10-3-1-5-13-7-10;1-2-7(4-9-3-1)8-5-10-6-11-8;4-2-1-3-5/h1,3,5,7-9H,2,4,6H2;1-6H,(H,10,11);1-3H2
InChIKeyILHXUYDVMHWJDP-UHFFFAOYSA-N
XLogP6.37
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.20
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-butylimidazol-4-yl)pyridine
CID 58668046
4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride
CID 44604268
3-[1-(2-chloroethyl)imidazol-4-yl]pyridine
CID 22715654
O-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]hydroxylamine
CID 174376686
3-(1H-imidazol-5-yl)pyridine;hydrochloride
CID 67500499
3-[1-(5-iodo-5-methylhexyl)imidazol-4-yl]pyridine
CID 139311770
1-methyl-4-phenylimidazole;5-phenyl-1H-imidazole
CID 158259756
5-(1H-imidazol-5-yl)-2-methylpyridine;2-[[4-(6-methyl-3-pyridinyl)imidazol-1-yl]methyl]isoindole-1,3-dione;dihydrochloride
CID 160500938
3-[1-(2,2-dimethoxyethyl)imidazol-4-yl]pyridine
CID 44604866
methyl 2-(4-pyridin-3-ylimidazol-1-yl)acetate
CID 86591825
2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde
CID 174564335
2-[3-(1H-imidazol-5-yl)phenoxy]acetic acid
CID 69090482

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine?
The IUPAC name of 3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine (CID 158732907) is 3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine.
What is the SMILES notation for 3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine?
The canonical SMILES for 3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine is BrCCCBr.BrCCCn1cnc(-c2cccnc2)c1.c1cncc(-c2cnc[nH]2)c1.
What is the InChIKey of 3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine?
The InChIKey is ILHXUYDVMHWJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3.C8H7N3.C3H6Br2/c12-4-2-6-15-8-11(14-9-15)10-3-1-5-13-7-10;1-2-7(4-9-3-1)8-5-10-6-11-8;4-2-1-3-5/h1,3,5,7-9H,2,4,6H2;1-6H,(H,10,11);1-3H2.
What are the key properties of 3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine?
3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine has a molecular weight of 613.20 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine is sourced from PubChem (CID 158732907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).