1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide

C22H28Br2N4 — CID 19745607

IUPAC1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide
SMILESN#Cc1cc[n+](CCCCCCCCCC[n+]2ccc(C#N)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C22H28N4.2BrH/c23-19-21-9-15-25(16-10-21)13-7-5-3-1-2-4-6-8-14-26-17-11-22(20-24)12-18-26;;/h9-12,15-18H,1-8,13-14H2;2*1H/q+2;;/p-2
InChIKeySBYIIDYRZAEVPM-UHFFFAOYSA-L
MW508.30 g/mol
LogP-2.17
Rot. Bonds11

About 1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide

1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide (PubChem CID 19745607) has the molecular formula C22H28Br2N4 and a molecular weight of 508.30 g/mol. Its IUPAC name is 1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide.

Molecular Properties

Compound Name1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide
PubChem CID19745607
Molecular FormulaC22H28Br2N4
Molecular Weight508.30 g/mol
Exact Mass506.07
IUPAC Name1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide
SMILESN#Cc1cc[n+](CCCCCCCCCC[n+]2ccc(C#N)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C22H28N4.2BrH/c23-19-21-9-15-25(16-10-21)13-7-5-3-1-2-4-6-8-14-26-17-11-22(20-24)12-18-26;;/h9-12,15-18H,1-8,13-14H2;2*1H/q+2;;/p-2
InChIKeySBYIIDYRZAEVPM-UHFFFAOYSA-L
XLogP-2.17
TPSA55.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.30
LogP ≤ 5-2.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide?
The IUPAC name of 1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide (CID 19745607) is 1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide.
What is the SMILES notation for 1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide?
The canonical SMILES for 1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide is N#Cc1cc[n+](CCCCCCCCCC[n+]2ccc(C#N)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide?
The InChIKey is SBYIIDYRZAEVPM-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H28N4.2BrH/c23-19-21-9-15-25(16-10-21)13-7-5-3-1-2-4-6-8-14-26-17-11-22(20-24)12-18-26;;/h9-12,15-18H,1-8,13-14H2;2*1H/q+2;;/p-2.
What are the key properties of 1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide?
1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide has a molecular weight of 508.30 g/mol, XLogP of -2.17, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide is sourced from PubChem (CID 19745607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).