pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride

C14H22Cl4N4 — CID 139199077

IUPACpyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride
SMILES[Cl-].[Cl-].[Cl-].[Cl-].c1c[nH+]cc(C[NH2+]CC[NH2+]Cc2ccc[nH+]c2)c1
InChIInChI=1S/C14H18N4.4ClH/c1-3-13(9-15-5-1)11-17-7-8-18-12-14-4-2-6-16-10-14;;;;/h1-6,9-10,17-18H,7-8,11-12H2;4*1H
InChIKeyPHWRSQDAURZCHI-UHFFFAOYSA-N
MW388.17 g/mol
LogP-13.84
Rot. Bonds7

About pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride

pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride (PubChem CID 139199077) has the molecular formula C14H22Cl4N4 and a molecular weight of 388.17 g/mol. Its IUPAC name is pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride.

Molecular Properties

Compound Namepyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride
PubChem CID139199077
Molecular FormulaC14H22Cl4N4
Molecular Weight388.17 g/mol
Exact Mass386.06
IUPAC Namepyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride
SMILES[Cl-].[Cl-].[Cl-].[Cl-].c1c[nH+]cc(C[NH2+]CC[NH2+]Cc2ccc[nH+]c2)c1
InChIInChI=1S/C14H18N4.4ClH/c1-3-13(9-15-5-1)11-17-7-8-18-12-14-4-2-6-16-10-14;;;;/h1-6,9-10,17-18H,7-8,11-12H2;4*1H
InChIKeyPHWRSQDAURZCHI-UHFFFAOYSA-N
XLogP-13.84
TPSA61.50 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 5-13.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate
CID 139199082
benzyl(18-methylnonadecyl)azanium chloride
CID 57375629
3-dodecylpyridin-1-ium chloride
CID 19818975
benzyl(butyl)azanium fluoride
CID 161148971
5-(pyridin-1-ium-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione
CID 4740834
dibenzylazanium iodide
CID 15533239
benzyl(18-methylnonadecyl)azanium bromide
CID 87651373
N-(pyridin-1-ium-3-ylmethyl)methanesulfonamide chloride
CID 20787066
benzyl-[2-(benzylamino)ethyl]azanium
CID 3553946
2-(benzylazaniumyl)ethyl-diethylazanium
CID 6993599
1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea
CID 23548385
benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium
CID 2183005

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride?
The IUPAC name of pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride (CID 139199077) is pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride.
What is the SMILES notation for pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride?
The canonical SMILES for pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride is [Cl-].[Cl-].[Cl-].[Cl-].c1c[nH+]cc(C[NH2+]CC[NH2+]Cc2ccc[nH+]c2)c1.
What is the InChIKey of pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride?
The InChIKey is PHWRSQDAURZCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4.4ClH/c1-3-13(9-15-5-1)11-17-7-8-18-12-14-4-2-6-16-10-14;;;;/h1-6,9-10,17-18H,7-8,11-12H2;4*1H.
What are the key properties of pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride?
pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride has a molecular weight of 388.17 g/mol, XLogP of -13.84, 7 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride is sourced from PubChem (CID 139199077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).