2-azaniumylethyl(4-phenylbutyl)azanium dichloride

C12H22Cl2N2 — CID 11118971

IUPAC2-azaniumylethyl(4-phenylbutyl)azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CC[NH2+]CCCCc1ccccc1
InChIInChI=1S/C12H20N2.2ClH/c13-9-11-14-10-5-4-8-12-6-2-1-3-7-12;;/h1-3,6-7,14H,4-5,8-11,13H2;2*1H
InChIKeyIPZYHMKQDKCMIQ-UHFFFAOYSA-N
MW265.23 g/mol
LogP-6.18
Rot. Bonds7

About 2-azaniumylethyl(4-phenylbutyl)azanium dichloride

2-azaniumylethyl(4-phenylbutyl)azanium dichloride (PubChem CID 11118971) has the molecular formula C12H22Cl2N2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 2-azaniumylethyl(4-phenylbutyl)azanium dichloride.

Molecular Properties

Compound Name2-azaniumylethyl(4-phenylbutyl)azanium dichloride
PubChem CID11118971
Molecular FormulaC12H22Cl2N2
Molecular Weight265.23 g/mol
Exact Mass264.12
IUPAC Name2-azaniumylethyl(4-phenylbutyl)azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CC[NH2+]CCCCc1ccccc1
InChIInChI=1S/C12H20N2.2ClH/c13-9-11-14-10-5-4-8-12-6-2-1-3-7-12;;/h1-3,6-7,14H,4-5,8-11,13H2;2*1H
InChIKeyIPZYHMKQDKCMIQ-UHFFFAOYSA-N
XLogP-6.18
TPSA44.25 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 5-6.18
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

2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride
CID 170908876
4-phenylbutylbenzene
CID 141301927
octadecyl(2-phenylethyl)azanium chloride
CID 21249615
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
methyl(17-phenylheptadecyl)azanium fluoride
CID 163283532
1,4-bis(3-phenylpropyl)benzene
CID 59467322
CID 159131095
CID 159131095
pentylbenzene
CID 91255123
2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride
CID 142677628
4-(4-phenylbutyl)pyridine;hydrochloride
CID 117066828
6-phenylhexylazanide;yttrium
CID 162168816

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl(4-phenylbutyl)azanium dichloride?
The IUPAC name of 2-azaniumylethyl(4-phenylbutyl)azanium dichloride (CID 11118971) is 2-azaniumylethyl(4-phenylbutyl)azanium dichloride.
What is the SMILES notation for 2-azaniumylethyl(4-phenylbutyl)azanium dichloride?
The canonical SMILES for 2-azaniumylethyl(4-phenylbutyl)azanium dichloride is [Cl-].[Cl-].[NH3+]CC[NH2+]CCCCc1ccccc1.
What is the InChIKey of 2-azaniumylethyl(4-phenylbutyl)azanium dichloride?
The InChIKey is IPZYHMKQDKCMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2.2ClH/c13-9-11-14-10-5-4-8-12-6-2-1-3-7-12;;/h1-3,6-7,14H,4-5,8-11,13H2;2*1H.
What are the key properties of 2-azaniumylethyl(4-phenylbutyl)azanium dichloride?
2-azaniumylethyl(4-phenylbutyl)azanium dichloride has a molecular weight of 265.23 g/mol, XLogP of -6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl(4-phenylbutyl)azanium dichloride is sourced from PubChem (CID 11118971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).