3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium

C23H34N3O4S+ — CID 126639105

IUPAC3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium
SMILESCN(C)S(=O)(=O)NCCC[N+](C)(C)CCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H34N3O4S/c1-25(2)31(28,29)24-16-8-17-26(3,4)18-9-19-30-22-14-12-21(13-15-22)23(27)20-10-6-5-7-11-20/h5-7,10-15,24H,8-9,16-19H2,1-4H3/q+1
InChIKeyHUUSFPKDYXHSIU-UHFFFAOYSA-N
MW448.61 g/mol
LogP2.55
Rot. Bonds13

About 3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium

3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium (PubChem CID 126639105) has the molecular formula C23H34N3O4S+ and a molecular weight of 448.61 g/mol. Its IUPAC name is 3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium.

Molecular Properties

Compound Name3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium
PubChem CID126639105
Molecular FormulaC23H34N3O4S+
Molecular Weight448.61 g/mol
Exact Mass448.23
IUPAC Name3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium
SMILESCN(C)S(=O)(=O)NCCC[N+](C)(C)CCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H34N3O4S/c1-25(2)31(28,29)24-16-8-17-26(3,4)18-9-19-30-22-14-12-21(13-15-22)23(27)20-10-6-5-7-11-20/h5-7,10-15,24H,8-9,16-19H2,1-4H3/q+1
InChIKeyHUUSFPKDYXHSIU-UHFFFAOYSA-N
XLogP2.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide
CID 126622054
4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium
CID 90219515
3-(dimethylsulfamoylamino)propoxybenzene
CID 35331180
3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide
CID 126622071
3-(4-benzoylphenoxy)propane-1-sulfonate
CID 22616688
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
[4-(12-anilinododecoxy)phenyl]-phenylmethanone
CID 15398969

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium?
The IUPAC name of 3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium (CID 126639105) is 3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium.
What is the SMILES notation for 3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium?
The canonical SMILES for 3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium is CN(C)S(=O)(=O)NCCC[N+](C)(C)CCCOc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium?
The InChIKey is HUUSFPKDYXHSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N3O4S/c1-25(2)31(28,29)24-16-8-17-26(3,4)18-9-19-30-22-14-12-21(13-15-22)23(27)20-10-6-5-7-11-20/h5-7,10-15,24H,8-9,16-19H2,1-4H3/q+1.
What are the key properties of 3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium?
3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium has a molecular weight of 448.61 g/mol, XLogP of 2.55, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium is sourced from PubChem (CID 126639105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).