2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide

C14H12Br2N4 — CID 139815727

IUPAC2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide
SMILESN#CC[n+]1ccc(-c2cc[n+](CC#N)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C14H12N4.2BrH/c15-5-11-17-7-1-13(2-8-17)14-3-9-18(10-4-14)12-6-16;;/h1-4,7-10H,11-12H2;2*1H/q+2;;/p-2
InChIKeyUGYXNQUACLJWPP-UHFFFAOYSA-L
MW396.09 g/mol
LogP-5.02
Rot. Bonds3

About 2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide

2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide (PubChem CID 139815727) has the molecular formula C14H12Br2N4 and a molecular weight of 396.09 g/mol. Its IUPAC name is 2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide.

Molecular Properties

Compound Name2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide
PubChem CID139815727
Molecular FormulaC14H12Br2N4
Molecular Weight396.09 g/mol
Exact Mass393.94
IUPAC Name2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide
SMILESN#CC[n+]1ccc(-c2cc[n+](CC#N)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C14H12N4.2BrH/c15-5-11-17-7-1-13(2-8-17)14-3-9-18(10-4-14)12-6-16;;/h1-4,7-10H,11-12H2;2*1H/q+2;;/p-2
InChIKeyUGYXNQUACLJWPP-UHFFFAOYSA-L
XLogP-5.02
TPSA55.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.09
LogP ≤ 5-5.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide?
The IUPAC name of 2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide (CID 139815727) is 2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide.
What is the SMILES notation for 2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide?
The canonical SMILES for 2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide is N#CC[n+]1ccc(-c2cc[n+](CC#N)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide?
The InChIKey is UGYXNQUACLJWPP-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H12N4.2BrH/c15-5-11-17-7-1-13(2-8-17)14-3-9-18(10-4-14)12-6-16;;/h1-4,7-10H,11-12H2;2*1H/q+2;;/p-2.
What are the key properties of 2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide?
2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide has a molecular weight of 396.09 g/mol, XLogP of -5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide is sourced from PubChem (CID 139815727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).