2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride

C42H63Cl3N3+3 — CID 170908876

IUPAC2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride
SMILESCl.Cl.Cl.c1ccc(CCCC[NH2+]CCc2cc(CC[NH2+]CCCCc3ccccc3)cc(CC[NH2+]CCCCc3ccccc3)c2)cc1
InChIInChI=1S/C42H57N3.3ClH/c1-4-16-37(17-5-1)22-10-13-28-43-31-25-40-34-41(26-32-44-29-14-11-23-38-18-6-2-7-19-38)36-42(35-40)27-33-45-30-15-12-24-39-20-8-3-9-21-39;;;/h1-9,16-21,34-36,43-45H,10-15,22-33H2;3*1H/p+3
InChIKeyHSVFIHPURFLJKX-UHFFFAOYSA-Q
MW716.35 g/mol
LogP6.34
Rot. Bonds24

About 2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride

2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride (PubChem CID 170908876) has the molecular formula C42H63Cl3N3+3 and a molecular weight of 716.35 g/mol. Its IUPAC name is 2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride.

Molecular Properties

Compound Name2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride
PubChem CID170908876
Molecular FormulaC42H63Cl3N3+3
Molecular Weight716.35 g/mol
Exact Mass714.41
IUPAC Name2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride
SMILESCl.Cl.Cl.c1ccc(CCCC[NH2+]CCc2cc(CC[NH2+]CCCCc3ccccc3)cc(CC[NH2+]CCCCc3ccccc3)c2)cc1
InChIInChI=1S/C42H57N3.3ClH/c1-4-16-37(17-5-1)22-10-13-28-43-31-25-40-34-41(26-32-44-29-14-11-23-38-18-6-2-7-19-38)36-42(35-40)27-33-45-30-15-12-24-39-20-8-3-9-21-39;;;/h1-9,16-21,34-36,43-45H,10-15,22-33H2;3*1H/p+3
InChIKeyHSVFIHPURFLJKX-UHFFFAOYSA-Q
XLogP6.34
TPSA49.83 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.35
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride?
The IUPAC name of 2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride (CID 170908876) is 2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride.
What is the SMILES notation for 2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride?
The canonical SMILES for 2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride is Cl.Cl.Cl.c1ccc(CCCC[NH2+]CCc2cc(CC[NH2+]CCCCc3ccccc3)cc(CC[NH2+]CCCCc3ccccc3)c2)cc1.
What is the InChIKey of 2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride?
The InChIKey is HSVFIHPURFLJKX-UHFFFAOYSA-Q. The full InChI is InChI=1S/C42H57N3.3ClH/c1-4-16-37(17-5-1)22-10-13-28-43-31-25-40-34-41(26-32-44-29-14-11-23-38-18-6-2-7-19-38)36-42(35-40)27-33-45-30-15-12-24-39-20-8-3-9-21-39;;;/h1-9,16-21,34-36,43-45H,10-15,22-33H2;3*1H/p+3.
What are the key properties of 2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride?
2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride has a molecular weight of 716.35 g/mol, XLogP of 6.34, 24 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride is sourced from PubChem (CID 170908876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).