4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium

C34H42N3O4S+ — CID 90219515

IUPAC4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCC[N+](C)(C)CCCCOc3ccc(C(=O)c4ccccc4)cc3)cccc12
InChIInChI=1S/C34H42N3O4S/c1-36(2)32-17-10-16-31-30(32)15-11-18-33(31)42(39,40)35-23-12-25-37(3,4)24-8-9-26-41-29-21-19-28(20-22-29)34(38)27-13-6-5-7-14-27/h5-7,10-11,13-22,35H,8-9,12,23-26H2,1-4H3/q+1
InChIKeyYQHUZVJTGJXBSY-UHFFFAOYSA-N
MW588.79 g/mol
LogP5.74
Rot. Bonds15

About 4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium

4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium (PubChem CID 90219515) has the molecular formula C34H42N3O4S+ and a molecular weight of 588.79 g/mol. Its IUPAC name is 4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium.

Molecular Properties

Compound Name4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium
PubChem CID90219515
Molecular FormulaC34H42N3O4S+
Molecular Weight588.79 g/mol
Exact Mass588.29
IUPAC Name4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCC[N+](C)(C)CCCCOc3ccc(C(=O)c4ccccc4)cc3)cccc12
InChIInChI=1S/C34H42N3O4S/c1-36(2)32-17-10-16-31-30(32)15-11-18-33(31)42(39,40)35-23-12-25-37(3,4)24-8-9-26-41-29-21-19-28(20-22-29)34(38)27-13-6-5-7-14-27/h5-7,10-11,13-22,35H,8-9,12,23-26H2,1-4H3/q+1
InChIKeyYQHUZVJTGJXBSY-UHFFFAOYSA-N
XLogP5.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium
CID 126639105
bis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate
CID 10509754
5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
5-(dimethylamino)-N-(3-propoxypropyl)naphthalene-1-sulfonamide
CID 3456348
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 142573981
3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
[1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane
CID 158053537
5-(dimethylamino)-N-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide
CID 137348720
N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 155460184

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium?
The IUPAC name of 4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium (CID 90219515) is 4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium.
What is the SMILES notation for 4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium?
The canonical SMILES for 4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium is CN(C)c1cccc2c(S(=O)(=O)NCCC[N+](C)(C)CCCCOc3ccc(C(=O)c4ccccc4)cc3)cccc12.
What is the InChIKey of 4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium?
The InChIKey is YQHUZVJTGJXBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N3O4S/c1-36(2)32-17-10-16-31-30(32)15-11-18-33(31)42(39,40)35-23-12-25-37(3,4)24-8-9-26-41-29-21-19-28(20-22-29)34(38)27-13-6-5-7-14-27/h5-7,10-11,13-22,35H,8-9,12,23-26H2,1-4H3/q+1.
What are the key properties of 4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium?
4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium has a molecular weight of 588.79 g/mol, XLogP of 5.74, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium is sourced from PubChem (CID 90219515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).