10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide

C35H41BrNO3P — CID 155520813

IUPAC10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide
SMILESO=C(NCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(O)c(O)c1.[Br-]
InChIInChI=1S/C35H40NO3P.BrH/c37-33-25-24-29(28-34(33)38)35(39)36-26-16-5-3-1-2-4-6-17-27-40(30-18-10-7-11-19-30,31-20-12-8-13-21-31)32-22-14-9-15-23-32;/h7-15,18-25,28H,1-6,16-17,26-27H2,(H2-,36,37,38,39);1H
InChIKeyVQBRNXOUWKAOMT-UHFFFAOYSA-N
MW634.60 g/mol
LogP3.95
Rot. Bonds15

About 10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide

10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide (PubChem CID 155520813) has the molecular formula C35H41BrNO3P and a molecular weight of 634.60 g/mol. Its IUPAC name is 10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide
PubChem CID155520813
Molecular FormulaC35H41BrNO3P
Molecular Weight634.60 g/mol
Exact Mass633.20
IUPAC Name10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide
SMILESO=C(NCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(O)c(O)c1.[Br-]
InChIInChI=1S/C35H40NO3P.BrH/c37-33-25-24-29(28-34(33)38)35(39)36-26-16-5-3-1-2-4-6-17-27-40(30-18-10-7-11-19-30,31-20-12-8-13-21-31)32-22-14-9-15-23-32;/h7-15,18-25,28H,1-6,16-17,26-27H2,(H2-,36,37,38,39);1H
InChIKeyVQBRNXOUWKAOMT-UHFFFAOYSA-N
XLogP3.95
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.60
LogP ≤ 53.95
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

7-(carboxyamino)heptyl-triphenylphosphanium bromide
CID 135362749
10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium
CID 155518953
5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid
CID 107728107
8-(carboxyamino)octyl-triphenylphosphanium
CID 158859185
triphenyl-[5-(pyridine-3-carbonylamino)pentyl]phosphanium
CID 169012759
3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide
CID 103957170
N-(4-azidobutyl)-3,4-dihydroxybenzamide
CID 106386706
N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide
CID 107728397
8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate
CID 174955749
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide
CID 107728714
N-[3-(diethylamino)propyl]-3,4-dihydroxybenzamide
CID 103956220

Frequently Asked Questions

What is the IUPAC name of 10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide?
The IUPAC name of 10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide (CID 155520813) is 10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide.
What is the SMILES notation for 10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide?
The canonical SMILES for 10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide is O=C(NCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(O)c(O)c1.[Br-].
What is the InChIKey of 10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide?
The InChIKey is VQBRNXOUWKAOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40NO3P.BrH/c37-33-25-24-29(28-34(33)38)35(39)36-26-16-5-3-1-2-4-6-17-27-40(30-18-10-7-11-19-30,31-20-12-8-13-21-31)32-22-14-9-15-23-32;/h7-15,18-25,28H,1-6,16-17,26-27H2,(H2-,36,37,38,39);1H.
What are the key properties of 10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide?
10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide has a molecular weight of 634.60 g/mol, XLogP of 3.95, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide is sourced from PubChem (CID 155520813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).