12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide

C28H42BrNO3 — CID 163408720

IUPAC12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide
SMILESC[N+](C)(C)CCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1.[Br-]
InChIInChI=1S/C28H41NO3.BrH/c1-29(2,3)21-15-10-8-6-4-5-7-9-11-16-22-32-25-19-20-26(27(30)23-25)28(31)24-17-13-12-14-18-24;/h12-14,17-20,23H,4-11,15-16,21-22H2,1-3H3;1H
InChIKeyHDBSWWIYVHBGOZ-UHFFFAOYSA-N
MW520.55 g/mol
LogP3.61
Rot. Bonds16

About 12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide

12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide (PubChem CID 163408720) has the molecular formula C28H42BrNO3 and a molecular weight of 520.55 g/mol. Its IUPAC name is 12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide.

Molecular Properties

Compound Name12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide
PubChem CID163408720
Molecular FormulaC28H42BrNO3
Molecular Weight520.55 g/mol
Exact Mass519.23
IUPAC Name12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide
SMILESC[N+](C)(C)CCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1.[Br-]
InChIInChI=1S/C28H41NO3.BrH/c1-29(2,3)21-15-10-8-6-4-5-7-9-11-16-22-32-25-19-20-26(27(30)23-25)28(31)24-17-13-12-14-18-24;/h12-14,17-20,23H,4-11,15-16,21-22H2,1-3H3;1H
InChIKeyHDBSWWIYVHBGOZ-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 53.61
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

3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
CID 59746989
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
[2-hydroxy-4-(3-hydroxypropoxy)phenyl]-phenylmethanone
CID 10945581
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
ethoxyethane;[4-(3-ethoxypropoxy)-2-hydroxyphenyl]-phenylmethanone
CID 162734558
[4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone
CID 58175145
1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione
CID 67587668

Frequently Asked Questions

What is the IUPAC name of 12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide?
The IUPAC name of 12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide (CID 163408720) is 12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide.
What is the SMILES notation for 12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide?
The canonical SMILES for 12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide is C[N+](C)(C)CCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1.[Br-].
What is the InChIKey of 12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide?
The InChIKey is HDBSWWIYVHBGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO3.BrH/c1-29(2,3)21-15-10-8-6-4-5-7-9-11-16-22-32-25-19-20-26(27(30)23-25)28(31)24-17-13-12-14-18-24;/h12-14,17-20,23H,4-11,15-16,21-22H2,1-3H3;1H.
What are the key properties of 12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide?
12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide has a molecular weight of 520.55 g/mol, XLogP of 3.61, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide is sourced from PubChem (CID 163408720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).