hydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium

C19H33NO3P+ — CID 69225549

IUPAChydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium
SMILESCCCCCCCCc1ccc(CNC(CC)(CO)[P+](=O)O)cc1
InChIInChI=1S/C19H32NO3P/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)15-20-19(4-2,16-21)24(22)23/h11-14,20-21H,3-10,15-16H2,1-2H3/p+1
InChIKeyRTXJXJDSXWBFOD-UHFFFAOYSA-O
MW354.45 g/mol
LogP4.51
Rot. Bonds13

About hydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium

hydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium (PubChem CID 69225549) has the molecular formula C19H33NO3P+ and a molecular weight of 354.45 g/mol. Its IUPAC name is hydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium
PubChem CID69225549
Molecular FormulaC19H33NO3P+
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Namehydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium
SMILESCCCCCCCCc1ccc(CNC(CC)(CO)[P+](=O)O)cc1
InChIInChI=1S/C19H32NO3P/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)15-20-19(4-2,16-21)24(22)23/h11-14,20-21H,3-10,15-16H2,1-2H3/p+1
InChIKeyRTXJXJDSXWBFOD-UHFFFAOYSA-O
XLogP4.51
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.51
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

3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid
CID 58596464
1-butyl-4-nonylbenzene
CID 59545302
N-methyl-1-(4-octylphenyl)methanamine;hydrochloride
CID 173405325
4-[(4-nonylphenyl)methylamino]butan-1-ol
CID 70951495
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine
CID 142267456
formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol
CID 142267281
methanediol;4-[(4-undecylphenyl)methylamino]butanal
CID 142267639
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
[[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid
CID 21278710
ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 144607941
4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 84556988
2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
CID 22618767

Frequently Asked Questions

What is the IUPAC name of hydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium?
The IUPAC name of hydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium (CID 69225549) is hydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium.
What is the SMILES notation for hydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium?
The canonical SMILES for hydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium is CCCCCCCCc1ccc(CNC(CC)(CO)[P+](=O)O)cc1.
What is the InChIKey of hydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium?
The InChIKey is RTXJXJDSXWBFOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H32NO3P/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)15-20-19(4-2,16-21)24(22)23/h11-14,20-21H,3-10,15-16H2,1-2H3/p+1.
What are the key properties of hydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium?
hydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium has a molecular weight of 354.45 g/mol, XLogP of 4.51, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium is sourced from PubChem (CID 69225549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).