3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium

C30H46NO3+ — CID 59746989

IUPAC3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C30H45NO3/c1-4-5-6-7-8-9-10-11-12-16-22-31(2,3)23-17-24-34-27-20-21-28(29(32)25-27)30(33)26-18-14-13-15-19-26/h13-15,18-21,25H,4-12,16-17,22-24H2,1-3H3/p+1
InChIKeyOIRRULOVGRYXDY-UHFFFAOYSA-O
MW468.70 g/mol
LogP7.39
Rot. Bonds18

About 3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium

3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium (PubChem CID 59746989) has the molecular formula C30H46NO3+ and a molecular weight of 468.70 g/mol. Its IUPAC name is 3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
PubChem CID59746989
Molecular FormulaC30H46NO3+
Molecular Weight468.70 g/mol
Exact Mass468.35
IUPAC Name3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C30H45NO3/c1-4-5-6-7-8-9-10-11-12-16-22-31(2,3)23-17-24-34-27-20-21-28(29(32)25-27)30(33)26-18-14-13-15-19-26/h13-15,18-21,25H,4-12,16-17,22-24H2,1-3H3/p+1
InChIKeyOIRRULOVGRYXDY-UHFFFAOYSA-O
XLogP7.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 57.39
H-Bond Donors ≤ 51
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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Related Compounds

(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide
CID 163408720
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 175139599
(4-hexoxy-2-hydroxyphenyl)-(2-hydroxyphenyl)methanone
CID 19832534
(2-hydroxy-4-octylperoxyphenyl)-phenylmethanone
CID 152720856
[2-hydroxy-4-(3-hydroxypropoxy)phenyl]-phenylmethanone
CID 10945581

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium?
The IUPAC name of 3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium (CID 59746989) is 3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium.
What is the SMILES notation for 3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium?
The canonical SMILES for 3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCCOc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of 3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium?
The InChIKey is OIRRULOVGRYXDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H45NO3/c1-4-5-6-7-8-9-10-11-12-16-22-31(2,3)23-17-24-34-27-20-21-28(29(32)25-27)30(33)26-18-14-13-15-19-26/h13-15,18-21,25H,4-12,16-17,22-24H2,1-3H3/p+1.
What are the key properties of 3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium?
3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium has a molecular weight of 468.70 g/mol, XLogP of 7.39, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium is sourced from PubChem (CID 59746989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).