dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride

C44H78Cl2N2 — CID 139996107

IUPACdodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride
SMILESCCCCCCCCCCCC[N+](C)(CC)Cc1ccc(-c2ccc(C[N+](C)(CC)CCCCCCCCCCCC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C44H78N2.2ClH/c1-7-11-13-15-17-19-21-23-25-27-37-45(5,9-3)39-41-29-33-43(34-30-41)44-35-31-42(32-36-44)40-46(6,10-4)38-28-26-24-22-20-18-16-14-12-8-2;;/h29-36H,7-28,37-40H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyJXQTYRMFMBXIBB-UHFFFAOYSA-L
MW706.03 g/mol
LogP7.14
Rot. Bonds29

About dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride

dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride (PubChem CID 139996107) has the molecular formula C44H78Cl2N2 and a molecular weight of 706.03 g/mol. Its IUPAC name is dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride.

Molecular Properties

Compound Namedodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride
PubChem CID139996107
Molecular FormulaC44H78Cl2N2
Molecular Weight706.03 g/mol
Exact Mass704.55
IUPAC Namedodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride
SMILESCCCCCCCCCCCC[N+](C)(CC)Cc1ccc(-c2ccc(C[N+](C)(CC)CCCCCCCCCCCC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C44H78N2.2ClH/c1-7-11-13-15-17-19-21-23-25-27-37-45(5,9-3)39-41-29-33-43(34-30-41)44-35-31-42(32-36-44)40-46(6,10-4)38-28-26-24-22-20-18-16-14-12-8-2;;/h29-36H,7-28,37-40H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyJXQTYRMFMBXIBB-UHFFFAOYSA-L
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.03
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium
CID 139990602
benzyl-dodecyl-ethyl-methylazanium chloride
CID 22311759
hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10169550
decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10461558
docosyl-diethyl-methylazanium chloride
CID 87975854
benzyl-methyl-octadecyl-propylazanium
CID 158066807
benzyl-but-3-enyl-dodecyl-methylazanium chloride
CID 87157905
dodecyl-diethyl-methylazanium
CID 14494908
ethyl-methyl-di(undecyl)azanium
CID 156729684
2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride
CID 139604133
dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride
CID 87759405
3-aminopropyl-benzyl-methyl-nonadecylazanium
CID 174609407

Frequently Asked Questions

What is the IUPAC name of dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride?
The IUPAC name of dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride (CID 139996107) is dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride.
What is the SMILES notation for dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride?
The canonical SMILES for dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride is CCCCCCCCCCCC[N+](C)(CC)Cc1ccc(-c2ccc(C[N+](C)(CC)CCCCCCCCCCCC)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride?
The InChIKey is JXQTYRMFMBXIBB-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H78N2.2ClH/c1-7-11-13-15-17-19-21-23-25-27-37-45(5,9-3)39-41-29-33-43(34-30-41)44-35-31-42(32-36-44)40-46(6,10-4)38-28-26-24-22-20-18-16-14-12-8-2;;/h29-36H,7-28,37-40H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride?
dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride has a molecular weight of 706.03 g/mol, XLogP of 7.14, 29 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride is sourced from PubChem (CID 139996107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).