3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide

C31H35BrN2O4S — CID 126622054

IUPAC3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide
SMILESC[N+](C)(CCCNS(=O)(=O)c1cccc2ccccc12)CCCOc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C31H35N2O4S.BrH/c1-33(2,22-9-21-32-38(35,36)30-16-8-14-25-11-6-7-15-29(25)30)23-10-24-37-28-19-17-27(18-20-28)31(34)26-12-4-3-5-13-26;/h3-8,11-20,32H,9-10,21-24H2,1-2H3;1H/q+1;/p-1
InChIKeyVQBKDNMRFDFEHG-UHFFFAOYSA-M
MW611.60 g/mol
LogP2.29
Rot. Bonds13

About 3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide

3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide (PubChem CID 126622054) has the molecular formula C31H35BrN2O4S and a molecular weight of 611.60 g/mol. Its IUPAC name is 3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide.

Molecular Properties

Compound Name3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide
PubChem CID126622054
Molecular FormulaC31H35BrN2O4S
Molecular Weight611.60 g/mol
Exact Mass610.15
IUPAC Name3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide
SMILESC[N+](C)(CCCNS(=O)(=O)c1cccc2ccccc12)CCCOc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C31H35N2O4S.BrH/c1-33(2,22-9-21-32-38(35,36)30-16-8-14-25-11-6-7-15-29(25)30)23-10-24-37-28-19-17-27(18-20-28)31(34)26-12-4-3-5-13-26;/h3-8,11-20,32H,9-10,21-24H2,1-2H3;1H/q+1;/p-1
InChIKeyVQBKDNMRFDFEHG-UHFFFAOYSA-M
XLogP2.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.60
LogP ≤ 52.29
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

4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium
CID 90219515
3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium
CID 126639105
3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
N-(5-hydroxy-4-methylpentyl)naphthalene-1-sulfonamide
CID 103858821
N-(5-chloropentyl)naphthalene-1-sulfonamide
CID 107322709
N-(4-methylpentyl)naphthalene-1-sulfonamide
CID 114795811
N-(3-ethenoxypropyl)naphthalene-1-sulfonamide
CID 114795784
N-(2-methylsulfanylethyl)naphthalene-1-sulfonamide
CID 115684023
N-[2-(naphthalen-1-ylsulfonylamino)ethyl]propanamide
CID 170551201
[4-(12-anilinododecoxy)phenyl]-phenylmethanone
CID 15398969
tert-butyl 3-(naphthalen-1-ylsulfonylamino)propanoate
CID 3667575

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide?
The IUPAC name of 3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide (CID 126622054) is 3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide.
What is the SMILES notation for 3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide?
The canonical SMILES for 3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide is C[N+](C)(CCCNS(=O)(=O)c1cccc2ccccc12)CCCOc1ccc(C(=O)c2ccccc2)cc1.[Br-].
What is the InChIKey of 3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide?
The InChIKey is VQBKDNMRFDFEHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H35N2O4S.BrH/c1-33(2,22-9-21-32-38(35,36)30-16-8-14-25-11-6-7-15-29(25)30)23-10-24-37-28-19-17-27(18-20-28)31(34)26-12-4-3-5-13-26;/h3-8,11-20,32H,9-10,21-24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide?
3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide has a molecular weight of 611.60 g/mol, XLogP of 2.29, 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-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide is sourced from PubChem (CID 126622054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).