3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium

C29H29NO2P+ — CID 176907747

IUPAC3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium
SMILESCOC(=O)c1ccc(NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H28NO2P/c1-32-29(31)24-18-20-25(21-19-24)30-22-11-23-33(26-12-5-2-6-13-26,27-14-7-3-8-15-27)28-16-9-4-10-17-28/h2-10,12-21H,11,22-23H2,1H3/p+1
InChIKeySXVYWQJDQZSJHR-UHFFFAOYSA-O
MW454.53 g/mol
LogP5.27
Rot. Bonds9

About 3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium

3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium (PubChem CID 176907747) has the molecular formula C29H29NO2P+ and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium.

Molecular Properties

Compound Name3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium
PubChem CID176907747
Molecular FormulaC29H29NO2P+
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium
SMILESCOC(=O)c1ccc(NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H28NO2P/c1-32-29(31)24-18-20-25(21-19-24)30-22-11-23-33(26-12-5-2-6-13-26,27-14-7-3-8-15-27)28-16-9-4-10-17-28/h2-10,12-21H,11,22-23H2,1H3/p+1
InChIKeySXVYWQJDQZSJHR-UHFFFAOYSA-O
XLogP5.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-phenylethylamino)benzoate
CID 43217242
bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate
CID 139074272
(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
CID 19831324
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
4-(4-methylpentylamino)benzoic acid
CID 63003341
3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide
CID 126958911
methane;methyl 4-anilinobenzoate
CID 160948347
methyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate
CID 88849506
methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium?
The IUPAC name of 3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium (CID 176907747) is 3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium.
What is the SMILES notation for 3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium?
The canonical SMILES for 3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium is COC(=O)c1ccc(NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium?
The InChIKey is SXVYWQJDQZSJHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28NO2P/c1-32-29(31)24-18-20-25(21-19-24)30-22-11-23-33(26-12-5-2-6-13-26,27-14-7-3-8-15-27)28-16-9-4-10-17-28/h2-10,12-21H,11,22-23H2,1H3/p+1.
What are the key properties of 3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium?
3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium has a molecular weight of 454.53 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium is sourced from PubChem (CID 176907747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).