bis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide

C34H44B2BrN10- — CID 158475094

IUPACbis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide
SMILESCCCCCCCC[n+]1ccccc1.CCCCCCCC[n+]1ccccc1.N#C[B-](C#N)(C#N)C#N.N#C[B-](C#N)(C#N)C#N.[Br-]
InChIInChI=1S/2C13H22N.2C4BN4.BrH/c2*1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;2*6-1-5(2-7,3-8)4-9;/h2*7,9-10,12-13H,2-6,8,11H2,1H3;;;1H/q2*+1;2*-1;/p-1
InChIKeyTVJJCIQQRLNFIK-UHFFFAOYSA-M
MW694.32 g/mol
LogP3.05
Rot. Bonds14

About bis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide

bis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide (PubChem CID 158475094) has the molecular formula C34H44B2BrN10- and a molecular weight of 694.32 g/mol. Its IUPAC name is bis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide.

Molecular Properties

Compound Namebis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide
PubChem CID158475094
Molecular FormulaC34H44B2BrN10-
Molecular Weight694.32 g/mol
Exact Mass693.31
IUPAC Namebis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide
SMILESCCCCCCCC[n+]1ccccc1.CCCCCCCC[n+]1ccccc1.N#C[B-](C#N)(C#N)C#N.N#C[B-](C#N)(C#N)C#N.[Br-]
InChIInChI=1S/2C13H22N.2C4BN4.BrH/c2*1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;2*6-1-5(2-7,3-8)4-9;/h2*7,9-10,12-13H,2-6,8,11H2,1H3;;;1H/q2*+1;2*-1;/p-1
InChIKeyTVJJCIQQRLNFIK-UHFFFAOYSA-M
XLogP3.05
TPSA198.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tris(1-decylpyridin-1-ium);tribromide
CID 174755610
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-hexadecylpyridin-1-ium cyanide
CID 19373766
azane;1-tetradecylpyridin-1-ium;bromide;hydrobromide
CID 175324484
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127

Frequently Asked Questions

What is the IUPAC name of bis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide?
The IUPAC name of bis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide (CID 158475094) is bis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide.
What is the SMILES notation for bis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide?
The canonical SMILES for bis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide is CCCCCCCC[n+]1ccccc1.CCCCCCCC[n+]1ccccc1.N#C[B-](C#N)(C#N)C#N.N#C[B-](C#N)(C#N)C#N.[Br-].
What is the InChIKey of bis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide?
The InChIKey is TVJJCIQQRLNFIK-UHFFFAOYSA-M. The full InChI is InChI=1S/2C13H22N.2C4BN4.BrH/c2*1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;2*6-1-5(2-7,3-8)4-9;/h2*7,9-10,12-13H,2-6,8,11H2,1H3;;;1H/q2*+1;2*-1;/p-1.
What are the key properties of bis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide?
bis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide has a molecular weight of 694.32 g/mol, XLogP of 3.05, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide is sourced from PubChem (CID 158475094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).