3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide

C26H38Br2N6 — CID 22118992

IUPAC3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide
SMILESBr.NCCCC1CCCCN1c1ccncc1.NCCC[n+]1ccc(-c2ccccn2)cc1.[Br-]
InChIInChI=1S/C13H16N3.C13H21N3.2BrH/c14-7-3-9-16-10-5-12(6-11-16)13-4-1-2-8-15-13;14-8-3-5-12-4-1-2-11-16(12)13-6-9-15-10-7-13;;/h1-2,4-6,8,10-11H,3,7,9,14H2;6-7,9-10,12H,1-5,8,11,14H2;2*1H/q+1;;;/p-1
InChIKeyBUGDGKIWTGVAES-UHFFFAOYSA-M
MW594.44 g/mol
LogP1.15
Rot. Bonds8

About 3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide

3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide (PubChem CID 22118992) has the molecular formula C26H38Br2N6 and a molecular weight of 594.44 g/mol. Its IUPAC name is 3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide.

Molecular Properties

Compound Name3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide
PubChem CID22118992
Molecular FormulaC26H38Br2N6
Molecular Weight594.44 g/mol
Exact Mass592.15
IUPAC Name3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide
SMILESBr.NCCCC1CCCCN1c1ccncc1.NCCC[n+]1ccc(-c2ccccn2)cc1.[Br-]
InChIInChI=1S/C13H16N3.C13H21N3.2BrH/c14-7-3-9-16-10-5-12(6-11-16)13-4-1-2-8-15-13;14-8-3-5-12-4-1-2-11-16(12)13-6-9-15-10-7-13;;/h1-2,4-6,8,10-11H,3,7,9,14H2;6-7,9-10,12H,1-5,8,11,14H2;2*1H/q+1;;;/p-1
InChIKeyBUGDGKIWTGVAES-UHFFFAOYSA-M
XLogP1.15
TPSA84.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.44
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide?
The IUPAC name of 3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide (CID 22118992) is 3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide.
What is the SMILES notation for 3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide?
The canonical SMILES for 3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide is Br.NCCCC1CCCCN1c1ccncc1.NCCC[n+]1ccc(-c2ccccn2)cc1.[Br-].
What is the InChIKey of 3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide?
The InChIKey is BUGDGKIWTGVAES-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N3.C13H21N3.2BrH/c14-7-3-9-16-10-5-12(6-11-16)13-4-1-2-8-15-13;14-8-3-5-12-4-1-2-11-16(12)13-6-9-15-10-7-13;;/h1-2,4-6,8,10-11H,3,7,9,14H2;6-7,9-10,12H,1-5,8,11,14H2;2*1H/q+1;;;/p-1.
What are the key properties of 3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide?
3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide has a molecular weight of 594.44 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyridin-4-ylpiperidin-2-yl)propan-1-amine;3-(4-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-amine;bromide;hydrobromide is sourced from PubChem (CID 22118992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).