diethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide

C21H39BrN2O3S — CID 70412210

IUPACdiethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide
SMILESCCCCCCC[N+](CC)(CC)CC(O)Cc1cccc(NS(C)(=O)=O)c1.[Br-]
InChIInChI=1S/C21H39N2O3S.BrH/c1-5-8-9-10-11-15-23(6-2,7-3)18-21(24)17-19-13-12-14-20(16-19)22-27(4,25)26;/h12-14,16,21-22,24H,5-11,15,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyXNQQWNKKDNFGBM-UHFFFAOYSA-M
MW479.53 g/mol
LogP0.79
Rot. Bonds14

About diethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide

diethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide (PubChem CID 70412210) has the molecular formula C21H39BrN2O3S and a molecular weight of 479.53 g/mol. Its IUPAC name is diethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide.

Molecular Properties

Compound Namediethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide
PubChem CID70412210
Molecular FormulaC21H39BrN2O3S
Molecular Weight479.53 g/mol
Exact Mass478.19
IUPAC Namediethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide
SMILESCCCCCCC[N+](CC)(CC)CC(O)Cc1cccc(NS(C)(=O)=O)c1.[Br-]
InChIInChI=1S/C21H39N2O3S.BrH/c1-5-8-9-10-11-15-23(6-2,7-3)18-21(24)17-19-13-12-14-20(16-19)22-27(4,25)26;/h12-14,16,21-22,24H,5-11,15,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyXNQQWNKKDNFGBM-UHFFFAOYSA-M
XLogP0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of diethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide?
The IUPAC name of diethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide (CID 70412210) is diethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide.
What is the SMILES notation for diethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide?
The canonical SMILES for diethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide is CCCCCCC[N+](CC)(CC)CC(O)Cc1cccc(NS(C)(=O)=O)c1.[Br-].
What is the InChIKey of diethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide?
The InChIKey is XNQQWNKKDNFGBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H39N2O3S.BrH/c1-5-8-9-10-11-15-23(6-2,7-3)18-21(24)17-19-13-12-14-20(16-19)22-27(4,25)26;/h12-14,16,21-22,24H,5-11,15,17-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of diethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide?
diethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide has a molecular weight of 479.53 g/mol, XLogP of 0.79, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide is sourced from PubChem (CID 70412210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).