2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide

C30H38BrN2O4S- — CID 126622071

IUPAC2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide
SMILESCc1cc(C)c(N(CCC[N+](C)(C)CCCOc2ccc(C(=O)c3ccccc3)cc2)S(=O)[O-])c(C)c1.[Br-]
InChIInChI=1S/C30H38N2O4S.BrH/c1-23-21-24(2)29(25(3)22-23)31(37(34)35)17-9-18-32(4,5)19-10-20-36-28-15-13-27(14-16-28)30(33)26-11-7-6-8-12-26;/h6-8,11-16,21-22H,9-10,17-20H2,1-5H3;1H/p-1
InChIKeyWGVKROHLYFDOKE-UHFFFAOYSA-M
MW602.62 g/mol
LogP2.38
Rot. Bonds13

About 2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide

2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide (PubChem CID 126622071) has the molecular formula C30H38BrN2O4S- and a molecular weight of 602.62 g/mol. Its IUPAC name is 2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide.

Molecular Properties

Compound Name2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide
PubChem CID126622071
Molecular FormulaC30H38BrN2O4S-
Molecular Weight602.62 g/mol
Exact Mass601.17
IUPAC Name2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide
SMILESCc1cc(C)c(N(CCC[N+](C)(C)CCCOc2ccc(C(=O)c3ccccc3)cc2)S(=O)[O-])c(C)c1.[Br-]
InChIInChI=1S/C30H38N2O4S.BrH/c1-23-21-24(2)29(25(3)22-23)31(37(34)35)17-9-18-32(4,5)19-10-20-36-28-15-13-27(14-16-28)30(33)26-11-7-6-8-12-26;/h6-8,11-16,21-22H,9-10,17-20H2,1-5H3;1H/p-1
InChIKeyWGVKROHLYFDOKE-UHFFFAOYSA-M
XLogP2.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.62
LogP ≤ 52.38
H-Bond Donors ≤ 50
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium
CID 126639105
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide
CID 126622054
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
(4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide
CID 23037628
3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
CID 59746989
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone
CID 58184911
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
3-(4-benzoylphenoxy)propane-1-sulfonate
CID 22616688

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide?
The IUPAC name of 2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide (CID 126622071) is 2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide.
What is the SMILES notation for 2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide?
The canonical SMILES for 2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide is Cc1cc(C)c(N(CCC[N+](C)(C)CCCOc2ccc(C(=O)c3ccccc3)cc2)S(=O)[O-])c(C)c1.[Br-].
What is the InChIKey of 2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide?
The InChIKey is WGVKROHLYFDOKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H38N2O4S.BrH/c1-23-21-24(2)29(25(3)22-23)31(37(34)35)17-9-18-32(4,5)19-10-20-36-28-15-13-27(14-16-28)30(33)26-11-7-6-8-12-26;/h6-8,11-16,21-22H,9-10,17-20H2,1-5H3;1H/p-1.
What are the key properties of 2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide?
2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide has a molecular weight of 602.62 g/mol, XLogP of 2.38, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-benzoylphenoxy)propyl-dimethylazaniumyl]propyl-sulfinatoamino]-1,3,5-trimethylbenzene bromide is sourced from PubChem (CID 126622071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).