[1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium

C33H58O6PS+ — CID 173307149

IUPAC[1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium
SMILESCCCCCCCCCCOC(C)COC(SCCC(CCCCCCCC)c1ccccc1)C(O)([PH+]=O)C(=O)O
InChIInChI=1S/C33H57O6PS/c1-4-6-8-10-12-13-15-20-25-38-28(3)27-39-32(33(36,40-37)31(34)35)41-26-24-30(29-21-18-16-19-22-29)23-17-14-11-9-7-5-2/h16,18-19,21-22,28,30,32,36H,4-15,17,20,23-27H2,1-3H3,(H,34,35)/p+1
InChIKeyMCNBNAUUNWZDIS-UHFFFAOYSA-O
MW613.86 g/mol
LogP9.33
Rot. Bonds28

About [1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium

[1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium (PubChem CID 173307149) has the molecular formula C33H58O6PS+ and a molecular weight of 613.86 g/mol. Its IUPAC name is [1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium.

Molecular Properties

Compound Name[1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium
PubChem CID173307149
Molecular FormulaC33H58O6PS+
Molecular Weight613.86 g/mol
Exact Mass613.37
IUPAC Name[1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium
SMILESCCCCCCCCCCOC(C)COC(SCCC(CCCCCCCC)c1ccccc1)C(O)([PH+]=O)C(=O)O
InChIInChI=1S/C33H57O6PS/c1-4-6-8-10-12-13-15-20-25-38-28(3)27-39-32(33(36,40-37)31(34)35)41-26-24-30(29-21-18-16-19-22-29)23-17-14-11-9-7-5-2/h16,18-19,21-22,28,30,32,36H,4-15,17,20,23-27H2,1-3H3,(H,34,35)/p+1
InChIKeyMCNBNAUUNWZDIS-UHFFFAOYSA-O
XLogP9.33
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.86
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

7-phenyldodecyl hydrogen carbonate
CID 67181032
bis(3-phenyldecyl) carbonate
CID 67180027
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357
11-phenyloctadecanoic acid
CID 101320092
4-phenyldodecanoic acid
CID 67722235
6-phenyloctadecanoic acid
CID 56981512
2-phenylheptyl hydrogen carbonate
CID 67179630
(2-methyl-1-pentadecoxyprop-2-enyl)benzene
CID 139672728
3-phenylundecan-1-ol
CID 101150144
1-dodecoxyhexylbenzene
CID 174774790
1-(2-phenyltridecoxy)tridecan-2-ylbenzene
CID 175374761

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium?
The IUPAC name of [1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium (CID 173307149) is [1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium.
What is the SMILES notation for [1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium?
The canonical SMILES for [1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium is CCCCCCCCCCOC(C)COC(SCCC(CCCCCCCC)c1ccccc1)C(O)([PH+]=O)C(=O)O.
What is the InChIKey of [1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium?
The InChIKey is MCNBNAUUNWZDIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H57O6PS/c1-4-6-8-10-12-13-15-20-25-38-28(3)27-39-32(33(36,40-37)31(34)35)41-26-24-30(29-21-18-16-19-22-29)23-17-14-11-9-7-5-2/h16,18-19,21-22,28,30,32,36H,4-15,17,20,23-27H2,1-3H3,(H,34,35)/p+1.
What are the key properties of [1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium?
[1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium has a molecular weight of 613.86 g/mol, XLogP of 9.33, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium is sourced from PubChem (CID 173307149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).