dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride

C45H86ClN — CID 53421503

IUPACdimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCCc1ccccc1.[Cl-]
InChIInChI=1S/C45H86N.ClH/c1-4-5-6-7-8-9-10-11-12-17-20-23-26-29-32-38-43-46(2,3)44-39-33-30-27-24-21-18-15-13-14-16-19-22-25-28-31-35-40-45-41-36-34-37-42-45;/h34,36-37,41-42H,4-33,35,38-40,43-44H2,1-3H3;1H/q+1;/p-1
InChIKeyLFLGNEXWEZICMB-UHFFFAOYSA-M
MW676.64 g/mol
LogP12.20
Rot. Bonds37

About dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride

dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride (PubChem CID 53421503) has the molecular formula C45H86ClN and a molecular weight of 676.64 g/mol. Its IUPAC name is dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride
PubChem CID53421503
Molecular FormulaC45H86ClN
Molecular Weight676.64 g/mol
Exact Mass675.64
IUPAC Namedimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCCc1ccccc1.[Cl-]
InChIInChI=1S/C45H86N.ClH/c1-4-5-6-7-8-9-10-11-12-17-20-23-26-29-32-38-43-46(2,3)44-39-33-30-27-24-21-18-15-13-14-16-19-22-25-28-31-35-40-45-41-36-34-37-42-45;/h34,36-37,41-42H,4-33,35,38-40,43-44H2,1-3H3;1H/q+1;/p-1
InChIKeyLFLGNEXWEZICMB-UHFFFAOYSA-M
XLogP12.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.64
LogP ≤ 512.20
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

hexadecyl-dimethyl-(3-phenylpropyl)azanium
CID 71351064
dodecylbenzene;sulfane
CID 20560423
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
benzyl-heptyl-dimethylazanium chloride
CID 23274918
ethyl-dimethyl-(4-phenylbutyl)azanium
CID 12951677
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride?
The IUPAC name of dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride (CID 53421503) is dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride.
What is the SMILES notation for dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride?
The canonical SMILES for dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCCc1ccccc1.[Cl-].
What is the InChIKey of dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride?
The InChIKey is LFLGNEXWEZICMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H86N.ClH/c1-4-5-6-7-8-9-10-11-12-17-20-23-26-29-32-38-43-46(2,3)44-39-33-30-27-24-21-18-15-13-14-16-19-22-25-28-31-35-40-45-41-36-34-37-42-45;/h34,36-37,41-42H,4-33,35,38-40,43-44H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride?
dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride has a molecular weight of 676.64 g/mol, XLogP of 12.20, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride is sourced from PubChem (CID 53421503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).