hexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid)

C176H344N16O22S2 — CID 157469601

IUPAChexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid)
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC1=NS(=O)(=O)ON1.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCC1=NS(=O)(=O)ON1.CCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCc1cc(=O)[nH]o1.CCCCCCCCCCCCCCCCCCc1nn[nH]n1.CCCCCCCCCCCCCCCCc1cc(=O)[nH]o1.CCCCCCCCCCCCCCCCc1nn[nH]n1.CCCNC(=O)C(=O)O.CCCNC(=O)C(=O)O
InChIInChI=1S/C21H39NO2.C20H40O2.C19H38N4.C19H38N2O3S.C19H35NO2.C18H36O2.C17H34N4.C17H34N2O3S.C16H32O2.2C5H9NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)22-24-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23-21-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(22,23)21-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(21)20-22-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21-19-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(20,21)19-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;2*1-2-3-6-4(7)5(8)9/h19H,2-18H2,1H3,(H,22,23);2-19H2,1H3,(H,21,22);2-18H2,1H3,(H,20,21,22,23);2-18H2,1H3,(H,20,21);17H,2-16H2,1H3,(H,20,21);2-17H2,1H3,(H,19,20);2-16H2,1H3,(H,18,19,20,21);2-16H2,1H3,(H,18,19);2-15H2,1H3,(H,17,18);2*2-3H2,1H3,(H,6,7)(H,8,9)
InChIKeyBUWKFTRHDBGFIP-UHFFFAOYSA-N
MW3100.91 g/mol
LogP53.03
Rot. Bonds148

About hexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid)

hexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid) (PubChem CID 157469601) has the molecular formula C176H344N16O22S2 and a molecular weight of 3100.91 g/mol. Its IUPAC name is hexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid).

Molecular Properties

Compound Namehexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid)
PubChem CID157469601
Molecular FormulaC176H344N16O22S2
Molecular Weight3100.91 g/mol
Exact Mass3098.57
IUPAC Namehexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid)
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC1=NS(=O)(=O)ON1.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCC1=NS(=O)(=O)ON1.CCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCc1cc(=O)[nH]o1.CCCCCCCCCCCCCCCCCCc1nn[nH]n1.CCCCCCCCCCCCCCCCc1cc(=O)[nH]o1.CCCCCCCCCCCCCCCCc1nn[nH]n1.CCCNC(=O)C(=O)O.CCCNC(=O)C(=O)O
InChIInChI=1S/C21H39NO2.C20H40O2.C19H38N4.C19H38N2O3S.C19H35NO2.C18H36O2.C17H34N4.C17H34N2O3S.C16H32O2.2C5H9NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)22-24-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23-21-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(22,23)21-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(21)20-22-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21-19-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(20,21)19-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;2*1-2-3-6-4(7)5(8)9/h19H,2-18H2,1H3,(H,22,23);2-19H2,1H3,(H,21,22);2-18H2,1H3,(H,20,21,22,23);2-18H2,1H3,(H,20,21);17H,2-16H2,1H3,(H,20,21);2-17H2,1H3,(H,19,20);2-16H2,1H3,(H,18,19,20,21);2-16H2,1H3,(H,18,19);2-15H2,1H3,(H,17,18);2*2-3H2,1H3,(H,6,7)(H,8,9)
InChIKeyBUWKFTRHDBGFIP-UHFFFAOYSA-N
XLogP53.03
TPSA581.14 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds148
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003100.91
LogP ≤ 553.03
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze hexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid)?
The IUPAC name of hexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid) (CID 157469601) is hexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid).
What is the SMILES notation for hexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid)?
The canonical SMILES for hexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid) is CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC1=NS(=O)(=O)ON1.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCC1=NS(=O)(=O)ON1.CCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCc1cc(=O)[nH]o1.CCCCCCCCCCCCCCCCCCc1nn[nH]n1.CCCCCCCCCCCCCCCCc1cc(=O)[nH]o1.CCCCCCCCCCCCCCCCc1nn[nH]n1.CCCNC(=O)C(=O)O.CCCNC(=O)C(=O)O.
What is the InChIKey of hexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid)?
The InChIKey is BUWKFTRHDBGFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO2.C20H40O2.C19H38N4.C19H38N2O3S.C19H35NO2.C18H36O2.C17H34N4.C17H34N2O3S.C16H32O2.2C5H9NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)22-24-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23-21-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(22,23)21-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(21)20-22-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21-19-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(20,21)19-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;2*1-2-3-6-4(7)5(8)9/h19H,2-18H2,1H3,(H,22,23);2-19H2,1H3,(H,21,22);2-18H2,1H3,(H,20,21,22,23);2-18H2,1H3,(H,20,21);17H,2-16H2,1H3,(H,20,21);2-17H2,1H3,(H,19,20);2-16H2,1H3,(H,18,19,20,21);2-16H2,1H3,(H,18,19);2-15H2,1H3,(H,17,18);2*2-3H2,1H3,(H,6,7)(H,8,9).
What are the key properties of hexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid)?
hexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid) has a molecular weight of 3100.91 g/mol, XLogP of 53.03, 148 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;4-hexadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-hexadecyl-1,2-oxazol-3-one;5-hexadecyl-2H-tetrazole;icosanoic acid;octadecanoic acid;4-octadecyl-5H-1,2,3,5-oxathiadiazole 2,2-dioxide;5-octadecyl-1,2-oxazol-3-one;5-octadecyl-2H-tetrazole;bis(2-oxo-2-(propylamino)acetic acid) is sourced from PubChem (CID 157469601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).