[1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium

C17H21NO2PS+ — CID 6331333

IUPAC[1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium
SMILESCSCCC(NC(c1ccccc1)c1ccccc1)[P+](=O)O
InChIInChI=1S/C17H20NO2PS/c1-22-13-12-16(21(19)20)18-17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-18H,12-13H2,1H3/p+1
InChIKeyNQNRNLPXMBAEGX-UHFFFAOYSA-O
MW334.40 g/mol
LogP4.18
Rot. Bonds8

About [1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium

[1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium (PubChem CID 6331333) has the molecular formula C17H21NO2PS+ and a molecular weight of 334.40 g/mol. Its IUPAC name is [1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium
PubChem CID6331333
Molecular FormulaC17H21NO2PS+
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name[1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium
SMILESCSCCC(NC(c1ccccc1)c1ccccc1)[P+](=O)O
InChIInChI=1S/C17H20NO2PS/c1-22-13-12-16(21(19)20)18-17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-18H,12-13H2,1H3/p+1
InChIKeyNQNRNLPXMBAEGX-UHFFFAOYSA-O
XLogP4.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Alpha-Benzyl-Aminobenzyl-Phosphonic Acid
CID 447336
{3-[(4''-Hexyl-biphenyl-4-ylmethyl)-amino]-propyl}-phosphonic acid
CID 10287365
[(1S,3S)-3-(4-Nonyl-benzylamino)-cyclohexyl]-phosphonic acid
CID 44394273
Alpha-benzylaminobenzylphosphonic acid
CID 4469578
[(S)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]phosphonic acid;hydrochloride
CID 49797575
[(R)-phenyl-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid;hydrochloride
CID 49797574
1-(Benzhydrylamino)ethyl-hydroxy-oxophosphanium
CID 6369690
[(S)-phenyl-[[(2R)-2-phenylpropyl]amino]methyl]phosphonic acid
CID 25658059
[(S)-(3,4-difluorophenyl)-[[(2R)-2-phenylpropyl]amino]methyl]phosphonic acid
CID 25658192
[(S)-(4-fluorophenyl)-[[(2S)-2-phenylpropyl]amino]methyl]phosphonic acid
CID 25659271
[(s)-a-(Benzylamino)-benzyl]phosphonate
CID 13144262
N-benzhydryl-2-dimethoxyphosphoryl-1-phenylbutan-2-amine
CID 10862782

Frequently Asked Questions

What is the IUPAC name of [1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium?
The IUPAC name of [1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium (CID 6331333) is [1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium?
The canonical SMILES for [1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium is CSCCC(NC(c1ccccc1)c1ccccc1)[P+](=O)O.
What is the InChIKey of [1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium?
The InChIKey is NQNRNLPXMBAEGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20NO2PS/c1-22-13-12-16(21(19)20)18-17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-18H,12-13H2,1H3/p+1.
What are the key properties of [1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium?
[1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium has a molecular weight of 334.40 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 6331333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).