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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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).