[(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium

C22H39N2O5S2+ — CID 142211945

IUPAC[(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium
SMILES[H]/N=C(C)/C=C(\[OH2+])CC(C)(C)CCS(=O)CCCS(=O)CCC(C)(C)Cc1cc(=O)[nH]o1
InChIInChI=1S/C22H38N2O5S2/c1-17(23)13-18(25)15-21(2,3)7-11-30(27)9-6-10-31(28)12-8-22(4,5)16-19-14-20(26)24-29-19/h13-14,23,25H,6-12,15-16H2,1-5H3,(H,24,26)/p+1/b18-13-,23-17+
InChIKeyLRHVBQQUKGEYOK-VJALRLHESA-O
MW475.70 g/mol
LogP3.27
Rot. Bonds15

About [(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium

[(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium (PubChem CID 142211945) has the molecular formula C22H39N2O5S2+ and a molecular weight of 475.70 g/mol. Its IUPAC name is [(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium.

Molecular Properties

Compound Name[(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium
PubChem CID142211945
Molecular FormulaC22H39N2O5S2+
Molecular Weight475.70 g/mol
Exact Mass475.23
IUPAC Name[(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium
SMILES[H]/N=C(C)/C=C(\[OH2+])CC(C)(C)CCS(=O)CCCS(=O)CCC(C)(C)Cc1cc(=O)[nH]o1
InChIInChI=1S/C22H38N2O5S2/c1-17(23)13-18(25)15-21(2,3)7-11-30(27)9-6-10-31(28)12-8-22(4,5)16-19-14-20(26)24-29-19/h13-14,23,25H,6-12,15-16H2,1-5H3,(H,24,26)/p+1/b18-13-,23-17+
InChIKeyLRHVBQQUKGEYOK-VJALRLHESA-O
XLogP3.27
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.70
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium?
The IUPAC name of [(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium (CID 142211945) is [(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium.
What is the SMILES notation for [(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium?
The canonical SMILES for [(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium is [H]/N=C(C)/C=C(\[OH2+])CC(C)(C)CCS(=O)CCCS(=O)CCC(C)(C)Cc1cc(=O)[nH]o1.
What is the InChIKey of [(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium?
The InChIKey is LRHVBQQUKGEYOK-VJALRLHESA-O. The full InChI is InChI=1S/C22H38N2O5S2/c1-17(23)13-18(25)15-21(2,3)7-11-30(27)9-6-10-31(28)12-8-22(4,5)16-19-14-20(26)24-29-19/h13-14,23,25H,6-12,15-16H2,1-5H3,(H,24,26)/p+1/b18-13-,23-17+.
What are the key properties of [(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium?
[(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium has a molecular weight of 475.70 g/mol, XLogP of 3.27, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-8-[3-[3,3-dimethyl-4-(3-oxo-1,2-oxazol-5-yl)butyl]sulfinylpropylsulfinyl]-2-imino-6,6-dimethyloct-3-en-4-yl]oxidanium is sourced from PubChem (CID 142211945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).