N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine

C53H62NOP — CID 135293832

IUPACN,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(/C(=C(/CCCCCCCCCCP(C)(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C53H62NOP/c1-54(2)42-43-55-48-40-38-47(39-41-48)53(46-29-17-11-18-30-46)52(45-27-15-10-16-28-45)37-25-8-6-4-5-7-9-26-44-56(3,49-31-19-12-20-32-49,50-33-21-13-22-34-50)51-35-23-14-24-36-51/h10-24,27-36,38-41H,4-9,25-26,37,42-44H2,1-3H3/b53-52-
InChIKeyCOKQQHYFVAHBJY-BBCRLRBNSA-N
MW760.06 g/mol
LogP12.26
Rot. Bonds21

About N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine (PubChem CID 135293832) has the molecular formula C53H62NOP and a molecular weight of 760.06 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine
PubChem CID135293832
Molecular FormulaC53H62NOP
Molecular Weight760.06 g/mol
Exact Mass759.46
IUPAC NameN,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(/C(=C(/CCCCCCCCCCP(C)(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C53H62NOP/c1-54(2)42-43-55-48-40-38-47(39-41-48)53(46-29-17-11-18-30-46)52(45-27-15-10-16-28-45)37-25-8-6-4-5-7-9-26-44-56(3,49-31-19-12-20-32-49,50-33-21-13-22-34-50)51-35-23-14-24-36-51/h10-24,27-36,38-41H,4-9,25-26,37,42-44H2,1-3H3/b53-52-
InChIKeyCOKQQHYFVAHBJY-BBCRLRBNSA-N
XLogP12.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.06
LogP ≤ 512.26
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'}

Analyze N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine with MolForge

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Related Compounds

[12-[4-[2-(dimethylamino)ethoxy]phenyl]-11,12-diphenyldodec-11-enyl]-triphenylphosphanium;bromide;hydrobromide
CID 171318718
2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 13424658
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
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine (CID 135293832) is N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine is CN(C)CCOc1ccc(/C(=C(/CCCCCCCCCCP(C)(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine?
The InChIKey is COKQQHYFVAHBJY-BBCRLRBNSA-N. The full InChI is InChI=1S/C53H62NOP/c1-54(2)42-43-55-48-40-38-47(39-41-48)53(46-29-17-11-18-30-46)52(45-27-15-10-16-28-45)37-25-8-6-4-5-7-9-26-44-56(3,49-31-19-12-20-32-49,50-33-21-13-22-34-50)51-35-23-14-24-36-51/h10-24,27-36,38-41H,4-9,25-26,37,42-44H2,1-3H3/b53-52-.
What are the key properties of N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine has a molecular weight of 760.06 g/mol, XLogP of 12.26, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(Z)-12-[methyl(triphenyl)-λ5-phosphanyl]-1,2-diphenyldodec-1-enyl]phenoxy]ethanamine is sourced from PubChem (CID 135293832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).