[2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium

C22H36N2O4P+ — CID 177256065

IUPAC[2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium
SMILESCCCCCCNC(=O)Cc1ccc([P+](=O)O)c(CC(=O)NCCCCCC)c1
InChIInChI=1S/C22H35N2O4P/c1-3-5-7-9-13-23-21(25)16-18-11-12-20(29(27)28)19(15-18)17-22(26)24-14-10-8-6-4-2/h11-12,15H,3-10,13-14,16-17H2,1-2H3,(H2-,23,24,25,26,27,28)/p+1
InChIKeyXIEMVKJBUCKFNT-UHFFFAOYSA-O
MW423.51 g/mol
LogP3.52
Rot. Bonds15

About [2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium

[2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium (PubChem CID 177256065) has the molecular formula C22H36N2O4P+ and a molecular weight of 423.51 g/mol. Its IUPAC name is [2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium
PubChem CID177256065
Molecular FormulaC22H36N2O4P+
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Name[2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium
SMILESCCCCCCNC(=O)Cc1ccc([P+](=O)O)c(CC(=O)NCCCCCC)c1
InChIInChI=1S/C22H35N2O4P/c1-3-5-7-9-13-23-21(25)16-18-11-12-20(29(27)28)19(15-18)17-22(26)24-14-10-8-6-4-2/h11-12,15H,3-10,13-14,16-17H2,1-2H3,(H2-,23,24,25,26,27,28)/p+1
InChIKeyXIEMVKJBUCKFNT-UHFFFAOYSA-O
XLogP3.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.52
H-Bond Donors ≤ 53
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

N-dodecyl-2-(4-hydroxyphenyl)acetamide
CID 19597088
2-(4-hydroxyphenyl)-N-octylacetamide
CID 13309827
N-dodecyl-2-[4-[2-(dodecylamino)-2-oxoethyl]-2,5-dihydroxyphenyl]acetamide
CID 15131759
2-(4-aminophenyl)-N-heptylacetamide
CID 54795787
N-hexyl-2-(4-methoxyphenyl)acetamide
CID 3649296
N-[2-(hexylamino)-2-oxoethyl]-2-phenylacetamide
CID 78801953
2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721
2-naphthalen-1-yl-N-octadecylacetamide
CID 71334923
2-(4-amino-3-hydroxyphenyl)-N-butylacetamide
CID 69306621
2-(2-bromophenyl)-N-pentylacetamide
CID 113098374
2-(4-butylphenyl)-N-(4-hydroxybutyl)acetamide
CID 106843310
N-heptyl-2-(2-methoxyphenyl)acetamide
CID 3375995

Frequently Asked Questions

What is the IUPAC name of [2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium?
The IUPAC name of [2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium (CID 177256065) is [2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium?
The canonical SMILES for [2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium is CCCCCCNC(=O)Cc1ccc([P+](=O)O)c(CC(=O)NCCCCCC)c1.
What is the InChIKey of [2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium?
The InChIKey is XIEMVKJBUCKFNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H35N2O4P/c1-3-5-7-9-13-23-21(25)16-18-11-12-20(29(27)28)19(15-18)17-22(26)24-14-10-8-6-4-2/h11-12,15H,3-10,13-14,16-17H2,1-2H3,(H2-,23,24,25,26,27,28)/p+1.
What are the key properties of [2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium?
[2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium has a molecular weight of 423.51 g/mol, XLogP of 3.52, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis[2-(hexylamino)-2-oxoethyl]phenyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 177256065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).