cyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride

C15H30Cl2N4 — CID 87699799

IUPACcyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride
SMILESCC[N+](CC)(CC#N)CCC[N+](CC)(CC)CC#N.[Cl-].[Cl-]
InChIInChI=1S/C15H30N4.2ClH/c1-5-18(6-2,14-10-16)12-9-13-19(7-3,8-4)15-11-17;;/h5-9,12-15H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyKMSXVQXZEBANRL-UHFFFAOYSA-L
MW337.34 g/mol
LogP-3.86
Rot. Bonds10

About cyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride

cyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride (PubChem CID 87699799) has the molecular formula C15H30Cl2N4 and a molecular weight of 337.34 g/mol. Its IUPAC name is cyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride.

Molecular Properties

Compound Namecyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride
PubChem CID87699799
Molecular FormulaC15H30Cl2N4
Molecular Weight337.34 g/mol
Exact Mass336.18
IUPAC Namecyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride
SMILESCC[N+](CC)(CC#N)CCC[N+](CC)(CC)CC#N.[Cl-].[Cl-]
InChIInChI=1S/C15H30N4.2ClH/c1-5-18(6-2,14-10-16)12-9-13-19(7-3,8-4)15-11-17;;/h5-9,12-15H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyKMSXVQXZEBANRL-UHFFFAOYSA-L
XLogP-3.86
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 5-3.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-cyanopropyl(triethyl)azanium
CID 21326202
triethyl-[2-(triethylazaniumyl)ethyl]azanium bromide
CID 54612490
dibutyl(diethyl)azanium;titanium
CID 175271824
triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide
CID 24840909
tetraethylazanium;thiocyanic acid
CID 87060166
triethyl(tetradecyl)azanium chloride
CID 15664048
cyanomethyl-diethyl-methylazanium iodide
CID 18162
triethyl(icosyl)azanium chloride
CID 141198165
triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide
CID 169428569
docosyl(triethyl)azanium chloride
CID 42638705
cyanomethyl-tris(2-hydroxyethyl)azanium
CID 87772941
ethyl(trihexadecyl)azanium chloride
CID 19896250

Frequently Asked Questions

What is the IUPAC name of cyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride?
The IUPAC name of cyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride (CID 87699799) is cyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride.
What is the SMILES notation for cyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride?
The canonical SMILES for cyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride is CC[N+](CC)(CC#N)CCC[N+](CC)(CC)CC#N.[Cl-].[Cl-].
What is the InChIKey of cyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride?
The InChIKey is KMSXVQXZEBANRL-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H30N4.2ClH/c1-5-18(6-2,14-10-16)12-9-13-19(7-3,8-4)15-11-17;;/h5-9,12-15H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of cyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride?
cyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride has a molecular weight of 337.34 g/mol, XLogP of -3.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl-[3-[cyanomethyl(diethyl)azaniumyl]propyl]-diethylazanium dichloride is sourced from PubChem (CID 87699799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).