[12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide

C52H60Br2NOP — CID 171318718

IUPAC[12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide
SMILESBr.CN(C)CCOc1ccc(C(=C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C52H59NOP.2BrH/c1-53(2)41-42-54-47-39-37-46(38-40-47)52(45-28-16-10-17-29-45)51(44-26-14-9-15-27-44)36-24-7-5-3-4-6-8-25-43-55(48-30-18-11-19-31-48,49-32-20-12-21-33-49)50-34-22-13-23-35-50;;/h9-23,26-35,37-40H,3-8,24-25,36,41-43H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyLKYHAJFFVLTBRB-UHFFFAOYSA-M
MW905.84 g/mol
LogP9.67
Rot. Bonds21

About [12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide

[12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide (PubChem CID 171318718) has the molecular formula C52H60Br2NOP and a molecular weight of 905.84 g/mol. Its IUPAC name is [12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide.

Molecular Properties

Compound Name[12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide
PubChem CID171318718
Molecular FormulaC52H60Br2NOP
Molecular Weight905.84 g/mol
Exact Mass903.28
IUPAC Name[12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide
SMILESBr.CN(C)CCOc1ccc(C(=C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C52H59NOP.2BrH/c1-53(2)41-42-54-47-39-37-46(38-40-47)52(45-28-16-10-17-29-45)51(44-26-14-9-15-27-44)36-24-7-5-3-4-6-8-25-43-55(48-30-18-11-19-31-48,49-32-20-12-21-33-49)50-34-22-13-23-35-50;;/h9-23,26-35,37-40H,3-8,24-25,36,41-43H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyLKYHAJFFVLTBRB-UHFFFAOYSA-M
XLogP9.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.84
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine
CID 135293832
2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 13424658
2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-phenylpent-4-en-1-ol
CID 176731772
5-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(4-fluorophenyl)-4-phenylpent-4-en-1-ol
CID 176731784
N-[(Z)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-enyl]acetamide
CID 145014258
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate
CID 131723672
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870
CID 123937819
CID 123937819
(E,2S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-ol
CID 24834606
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945

Frequently Asked Questions

What is the IUPAC name of [12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide?
The IUPAC name of [12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide (CID 171318718) is [12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide.
What is the SMILES notation for [12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide?
The canonical SMILES for [12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide is Br.CN(C)CCOc1ccc(C(=C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1.[Br-].
What is the InChIKey of [12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide?
The InChIKey is LKYHAJFFVLTBRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H59NOP.2BrH/c1-53(2)41-42-54-47-39-37-46(38-40-47)52(45-28-16-10-17-29-45)51(44-26-14-9-15-27-44)36-24-7-5-3-4-6-8-25-43-55(48-30-18-11-19-31-48,49-32-20-12-21-33-49)50-34-22-13-23-35-50;;/h9-23,26-35,37-40H,3-8,24-25,36,41-43H2,1-2H3;2*1H/q+1;;/p-1.
What are the key properties of [12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide?
[12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide has a molecular weight of 905.84 g/mol, XLogP of 9.67, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide is sourced from PubChem (CID 171318718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).