phenyl 6-(decanoylamino)hexanoate;sulfuric acid

C22H37NO7S — CID 23211099

IUPACphenyl 6-(decanoylamino)hexanoate;sulfuric acid
SMILESCCCCCCCCCC(=O)NCCCCCC(=O)Oc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C22H35NO3.H2O4S/c1-2-3-4-5-6-7-12-17-21(24)23-19-14-9-13-18-22(25)26-20-15-10-8-11-16-20;1-5(2,3)4/h8,10-11,15-16H,2-7,9,12-14,17-19H2,1H3,(H,23,24);(H2,1,2,3,4)
InChIKeyRXPFJKMTVCFPSV-UHFFFAOYSA-N
MW459.61 g/mol
LogP4.76
Rot. Bonds15

About phenyl 6-(decanoylamino)hexanoate;sulfuric acid

phenyl 6-(decanoylamino)hexanoate;sulfuric acid (PubChem CID 23211099) has the molecular formula C22H37NO7S and a molecular weight of 459.61 g/mol. Its IUPAC name is phenyl 6-(decanoylamino)hexanoate;sulfuric acid.

Molecular Properties

Compound Namephenyl 6-(decanoylamino)hexanoate;sulfuric acid
PubChem CID23211099
Molecular FormulaC22H37NO7S
Molecular Weight459.61 g/mol
Exact Mass459.23
IUPAC Namephenyl 6-(decanoylamino)hexanoate;sulfuric acid
SMILESCCCCCCCCCC(=O)NCCCCCC(=O)Oc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C22H35NO3.H2O4S/c1-2-3-4-5-6-7-12-17-21(24)23-19-14-9-13-18-22(25)26-20-15-10-8-11-16-20;1-5(2,3)4/h8,10-11,15-16H,2-7,9,12-14,17-19H2,1H3,(H,23,24);(H2,1,2,3,4)
InChIKeyRXPFJKMTVCFPSV-UHFFFAOYSA-N
XLogP4.76
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate
CID 23682249
phenyl triacontanoate
CID 54018873
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid
CID 21226520
phenyl 6-oxo-6-(3-trimethoxysilylpropylamino)hexanoate
CID 59747372
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430

Frequently Asked Questions

What is the IUPAC name of phenyl 6-(decanoylamino)hexanoate;sulfuric acid?
The IUPAC name of phenyl 6-(decanoylamino)hexanoate;sulfuric acid (CID 23211099) is phenyl 6-(decanoylamino)hexanoate;sulfuric acid.
What is the SMILES notation for phenyl 6-(decanoylamino)hexanoate;sulfuric acid?
The canonical SMILES for phenyl 6-(decanoylamino)hexanoate;sulfuric acid is CCCCCCCCCC(=O)NCCCCCC(=O)Oc1ccccc1.O=S(=O)(O)O.
What is the InChIKey of phenyl 6-(decanoylamino)hexanoate;sulfuric acid?
The InChIKey is RXPFJKMTVCFPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3.H2O4S/c1-2-3-4-5-6-7-12-17-21(24)23-19-14-9-13-18-22(25)26-20-15-10-8-11-16-20;1-5(2,3)4/h8,10-11,15-16H,2-7,9,12-14,17-19H2,1H3,(H,23,24);(H2,1,2,3,4).
What are the key properties of phenyl 6-(decanoylamino)hexanoate;sulfuric acid?
phenyl 6-(decanoylamino)hexanoate;sulfuric acid has a molecular weight of 459.61 g/mol, XLogP of 4.76, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-(decanoylamino)hexanoate;sulfuric acid is sourced from PubChem (CID 23211099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).