10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium

C37H45NO3P+ — CID 155518953

IUPAC10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium
SMILESO=C(CCc1ccc(O)c(O)c1)NCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H44NO3P/c39-35-26-24-31(30-36(35)40)25-27-37(41)38-28-16-5-3-1-2-4-6-17-29-42(32-18-10-7-11-19-32,33-20-12-8-13-21-33)34-22-14-9-15-23-34/h7-15,18-24,26,30H,1-6,16-17,25,27-29H2,(H2-,38,39,40,41)/p+1
InChIKeyFLUKUPMAUICSAY-UHFFFAOYSA-O
MW582.75 g/mol
LogP7.26
Rot. Bonds17

About 10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium

10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium (PubChem CID 155518953) has the molecular formula C37H45NO3P+ and a molecular weight of 582.75 g/mol. Its IUPAC name is 10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium.

Molecular Properties

Compound Name10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium
PubChem CID155518953
Molecular FormulaC37H45NO3P+
Molecular Weight582.75 g/mol
Exact Mass582.31
IUPAC Name10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium
SMILESO=C(CCc1ccc(O)c(O)c1)NCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H44NO3P/c39-35-26-24-31(30-36(35)40)25-27-37(41)38-28-16-5-3-1-2-4-6-17-29-42(32-18-10-7-11-19-32,33-20-12-8-13-21-33)34-22-14-9-15-23-34/h7-15,18-24,26,30H,1-6,16-17,25,27-29H2,(H2-,38,39,40,41)/p+1
InChIKeyFLUKUPMAUICSAY-UHFFFAOYSA-O
XLogP7.26
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium
CID 155520392
3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate
CID 118860312
8-(carboxyamino)octyl-triphenylphosphanium
CID 158859185
N-[3-[4-(benzylamino)butyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)propanamide
CID 101096528
3-(3,4-dihydroxyphenyl)propanehydrazide
CID 3746537
N-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide
CID 101096520
[6-(ethylamino)-6-oxohexyl]-triphenylphosphanium
CID 118603839
8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate
CID 174955749
3-(3,4-dihydroxyphenyl)-N-methylpropanamide
CID 15132211
2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 21105779
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
CID 90161790

Frequently Asked Questions

What is the IUPAC name of 10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium?
The IUPAC name of 10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium (CID 155518953) is 10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium.
What is the SMILES notation for 10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium?
The canonical SMILES for 10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium is O=C(CCc1ccc(O)c(O)c1)NCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium?
The InChIKey is FLUKUPMAUICSAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H44NO3P/c39-35-26-24-31(30-36(35)40)25-27-37(41)38-28-16-5-3-1-2-4-6-17-29-42(32-18-10-7-11-19-32,33-20-12-8-13-21-33)34-22-14-9-15-23-34/h7-15,18-24,26,30H,1-6,16-17,25,27-29H2,(H2-,38,39,40,41)/p+1.
What are the key properties of 10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium?
10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium has a molecular weight of 582.75 g/mol, XLogP of 7.26, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium is sourced from PubChem (CID 155518953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).