trihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium

C18H32NO6P2S+ — CID 57022310

IUPACtrihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium
SMILESO=P(O)(O)/C(=N\CCCCCCCCCCCSc1ccccc1)[P+](O)(O)O
InChIInChI=1S/C18H31NO6P2S/c20-26(21,22)18(27(23,24)25)19-15-11-6-4-2-1-3-5-7-12-16-28-17-13-9-8-10-14-17/h8-10,13-14,20-22H,1-7,11-12,15-16H2,(H-,23,24,25)/p+1/b19-18-
InChIKeyLAWGCMCGLIOFQZ-HNENSFHCSA-O
MW452.47 g/mol
LogP4.56
Rot. Bonds15

About trihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium

trihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium (PubChem CID 57022310) has the molecular formula C18H32NO6P2S+ and a molecular weight of 452.47 g/mol. Its IUPAC name is trihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium.

Molecular Properties

Compound Nametrihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium
PubChem CID57022310
Molecular FormulaC18H32NO6P2S+
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Nametrihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium
SMILESO=P(O)(O)/C(=N\CCCCCCCCCCCSc1ccccc1)[P+](O)(O)O
InChIInChI=1S/C18H31NO6P2S/c20-26(21,22)18(27(23,24)25)19-15-11-6-4-2-1-3-5-7-12-16-28-17-13-9-8-10-14-17/h8-10,13-14,20-22H,1-7,11-12,15-16H2,(H-,23,24,25)/p+1/b19-18-
InChIKeyLAWGCMCGLIOFQZ-HNENSFHCSA-O
XLogP4.56
TPSA130.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid
CID 15230159
10-azidodecylsulfanylbenzene
CID 134842747
11-phenylsulfanylundecanoic acid
CID 4109674
3-phenylsulfanylpropyl(propyl)phosphinic acid
CID 175285888
5-phenylsulfanylpentan-1-amine
CID 15227684
nickel;octylsulfanylbenzene
CID 157277722
2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide
CID 111027093
2-amino-6-phenylsulfanylhexanoic acid
CID 3724865
2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene
CID 71359429
2-methyl-6-phenylsulfanylhexan-3-ol
CID 79228840
4-phenylsulfanylbutylazanium chloride
CID 118514341
2-methyl-5-phenylsulfanylpentanal
CID 79224004

Frequently Asked Questions

What is the IUPAC name of trihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium?
The IUPAC name of trihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium (CID 57022310) is trihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium.
What is the SMILES notation for trihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium?
The canonical SMILES for trihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium is O=P(O)(O)/C(=N\CCCCCCCCCCCSc1ccccc1)[P+](O)(O)O.
What is the InChIKey of trihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium?
The InChIKey is LAWGCMCGLIOFQZ-HNENSFHCSA-O. The full InChI is InChI=1S/C18H31NO6P2S/c20-26(21,22)18(27(23,24)25)19-15-11-6-4-2-1-3-5-7-12-16-28-17-13-9-8-10-14-17/h8-10,13-14,20-22H,1-7,11-12,15-16H2,(H-,23,24,25)/p+1/b19-18-.
What are the key properties of trihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium?
trihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium has a molecular weight of 452.47 g/mol, XLogP of 4.56, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxy-[N-(11-phenylsulfanylundecyl)-C-phosphonocarbonimidoyl]phosphanium is sourced from PubChem (CID 57022310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).