4-azaniumylbutyl(tert-butyl)azanium dichloride

C8H22Cl2N2 — CID 15852

IUPAC4-azaniumylbutyl(tert-butyl)azanium dichloride
SMILESCC(C)(C)[NH2+]CCCC[NH3+].[Cl-].[Cl-]
InChIInChI=1S/C8H20N2.2ClH/c1-8(2,3)10-7-5-4-6-9;;/h10H,4-7,9H2,1-3H3;2*1H
InChIKeyJFKDTPNZOJXSNR-UHFFFAOYSA-N
MW217.18 g/mol
LogP-6.62
Rot. Bonds4

About 4-azaniumylbutyl(tert-butyl)azanium dichloride

4-azaniumylbutyl(tert-butyl)azanium dichloride (PubChem CID 15852) has the molecular formula C8H22Cl2N2 and a molecular weight of 217.18 g/mol. Its IUPAC name is 4-azaniumylbutyl(tert-butyl)azanium dichloride.

Molecular Properties

Compound Name4-azaniumylbutyl(tert-butyl)azanium dichloride
PubChem CID15852
Molecular FormulaC8H22Cl2N2
Molecular Weight217.18 g/mol
Exact Mass216.12
IUPAC Name4-azaniumylbutyl(tert-butyl)azanium dichloride
SMILESCC(C)(C)[NH2+]CCCC[NH3+].[Cl-].[Cl-]
InChIInChI=1S/C8H20N2.2ClH/c1-8(2,3)10-7-5-4-6-9;;/h10H,4-7,9H2,1-3H3;2*1H
InChIKeyJFKDTPNZOJXSNR-UHFFFAOYSA-N
XLogP-6.62
TPSA44.25 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-6.62
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

tert-butyl-[2-(pentylazaniumyl)ethyl]azanium
CID 7172001
tert-butyl-[2-(hexylazaniumyl)ethyl]azanium
CID 7172003
14,14-dimethylpentadecylazanium bromide
CID 87866505
3-azaniumylpropyl(methyl)azanium
CID 6992742
tert-butyl-[3-(4-methoxyphenoxy)propyl]azanium
CID 2249420
tridecylazanium;chloride;hydrate
CID 139080710
tert-butyl(3-hydroxybutyl)azanium hydroxide
CID 22731852
2-(dodecylazaniumyl)-2-methylpropanoate dichloride
CID 21415537
2-(hexadecylazaniumyl)-2-methylpropanoate dichloride
CID 21415507
dodecylazanium;hydrochloride
CID 22568612
tris(octadecylazanium);tribromide
CID 141071881
tetratriacontylazanium bromide
CID 141191350

Frequently Asked Questions

What is the IUPAC name of 4-azaniumylbutyl(tert-butyl)azanium dichloride?
The IUPAC name of 4-azaniumylbutyl(tert-butyl)azanium dichloride (CID 15852) is 4-azaniumylbutyl(tert-butyl)azanium dichloride.
What is the SMILES notation for 4-azaniumylbutyl(tert-butyl)azanium dichloride?
The canonical SMILES for 4-azaniumylbutyl(tert-butyl)azanium dichloride is CC(C)(C)[NH2+]CCCC[NH3+].[Cl-].[Cl-].
What is the InChIKey of 4-azaniumylbutyl(tert-butyl)azanium dichloride?
The InChIKey is JFKDTPNZOJXSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2.2ClH/c1-8(2,3)10-7-5-4-6-9;;/h10H,4-7,9H2,1-3H3;2*1H.
What are the key properties of 4-azaniumylbutyl(tert-butyl)azanium dichloride?
4-azaniumylbutyl(tert-butyl)azanium dichloride has a molecular weight of 217.18 g/mol, XLogP of -6.62, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaniumylbutyl(tert-butyl)azanium dichloride is sourced from PubChem (CID 15852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).