benzyl-heptatriacontan-19-yl-methylazanium chloride

C45H86ClN — CID 139462736

IUPACbenzyl-heptatriacontan-19-yl-methylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)[NH+](C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C45H85N.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-45(46(3)43-44-39-35-34-36-40-44)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h34-36,39-40,45H,4-33,37-38,41-43H2,1-3H3;1H
InChIKeyYZYQDQSMMWZDLJ-UHFFFAOYSA-N
MW676.64 g/mol
LogP11.38
Rot. Bonds37

About benzyl-heptatriacontan-19-yl-methylazanium chloride

benzyl-heptatriacontan-19-yl-methylazanium chloride (PubChem CID 139462736) has the molecular formula C45H86ClN and a molecular weight of 676.64 g/mol. Its IUPAC name is benzyl-heptatriacontan-19-yl-methylazanium chloride.

Molecular Properties

Compound Namebenzyl-heptatriacontan-19-yl-methylazanium chloride
PubChem CID139462736
Molecular FormulaC45H86ClN
Molecular Weight676.64 g/mol
Exact Mass675.64
IUPAC Namebenzyl-heptatriacontan-19-yl-methylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)[NH+](C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C45H85N.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-45(46(3)43-44-39-35-34-36-40-44)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h34-36,39-40,45H,4-33,37-38,41-43H2,1-3H3;1H
InChIKeyYZYQDQSMMWZDLJ-UHFFFAOYSA-N
XLogP11.38
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.64
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 139949788
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CID 87456417
2-benzyltetradecylbenzene
CID 22920205
dimethyl(1-phenylnonadecyl)azanium chloride
CID 22178529
benzyl-decyl-dimethylphosphanium chloride
CID 67153395
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
dimethyl(1-phenylheptadecan-2-yl)borane
CID 174876505
hexakis(decane);ethylbenzene
CID 173398562
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
dibenzyl(1-dibenzylphosphanylhexyl)phosphane
CID 90108098
2-bromotridecylbenzene
CID 65427778
1-phenylmethoxydecan-1-ol
CID 152749890

Frequently Asked Questions

What is the IUPAC name of benzyl-heptatriacontan-19-yl-methylazanium chloride?
The IUPAC name of benzyl-heptatriacontan-19-yl-methylazanium chloride (CID 139462736) is benzyl-heptatriacontan-19-yl-methylazanium chloride.
What is the SMILES notation for benzyl-heptatriacontan-19-yl-methylazanium chloride?
The canonical SMILES for benzyl-heptatriacontan-19-yl-methylazanium chloride is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)[NH+](C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-heptatriacontan-19-yl-methylazanium chloride?
The InChIKey is YZYQDQSMMWZDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H85N.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-45(46(3)43-44-39-35-34-36-40-44)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h34-36,39-40,45H,4-33,37-38,41-43H2,1-3H3;1H.
What are the key properties of benzyl-heptatriacontan-19-yl-methylazanium chloride?
benzyl-heptatriacontan-19-yl-methylazanium chloride has a molecular weight of 676.64 g/mol, XLogP of 11.38, 37 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-heptatriacontan-19-yl-methylazanium chloride is sourced from PubChem (CID 139462736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).