N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide

C32H41F13N2O12S — CID 11400361

IUPACN-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide
SMILESCC(C)(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)/[N+]([O-])=C/c1ccc(CNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)cc1
InChIInChI=1S/C32H41F13N2O12S/c1-26(2,13-60-8-7-27(33,34)28(35,36)29(37,38)30(39,40)31(41,42)32(43,44)45)47(57)10-15-5-3-14(4-6-15)9-46-24(56)21(54)20(53)23(16(50)11-48)59-25-22(55)19(52)18(51)17(12-49)58-25/h3-6,10,16-23,25,48-55H,7-9,11-13H2,1-2H3,(H,46,56)/b47-10-/t16-,17-,18+,19+,20-,21-,22-,23-,25+/m1/s1
InChIKeyXJMBQHKHOHVJRR-FMMDFRKJSA-N
MW924.72 g/mol
LogP1.13
Rot. Bonds21

About N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide

N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide (PubChem CID 11400361) has the molecular formula C32H41F13N2O12S and a molecular weight of 924.72 g/mol. Its IUPAC name is N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide.

Molecular Properties

Compound NameN-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide
PubChem CID11400361
Molecular FormulaC32H41F13N2O12S
Molecular Weight924.72 g/mol
Exact Mass924.22
IUPAC NameN-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide
SMILESCC(C)(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)/[N+]([O-])=C/c1ccc(CNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)cc1
InChIInChI=1S/C32H41F13N2O12S/c1-26(2,13-60-8-7-27(33,34)28(35,36)29(37,38)30(39,40)31(41,42)32(43,44)45)47(57)10-15-5-3-14(4-6-15)9-46-24(56)21(54)20(53)23(16(50)11-48)59-25-22(55)19(52)18(51)17(12-49)58-25/h3-6,10,16-23,25,48-55H,7-9,11-13H2,1-2H3,(H,46,56)/b47-10-/t16-,17-,18+,19+,20-,21-,22-,23-,25+/m1/s1
InChIKeyXJMBQHKHOHVJRR-FMMDFRKJSA-N
XLogP1.13
TPSA235.47 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.72
LogP ≤ 51.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide?
The IUPAC name of N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide (CID 11400361) is N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide.
What is the SMILES notation for N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide?
The canonical SMILES for N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide is CC(C)(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)/[N+]([O-])=C/c1ccc(CNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)cc1.
What is the InChIKey of N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide?
The InChIKey is XJMBQHKHOHVJRR-FMMDFRKJSA-N. The full InChI is InChI=1S/C32H41F13N2O12S/c1-26(2,13-60-8-7-27(33,34)28(35,36)29(37,38)30(39,40)31(41,42)32(43,44)45)47(57)10-15-5-3-14(4-6-15)9-46-24(56)21(54)20(53)23(16(50)11-48)59-25-22(55)19(52)18(51)17(12-49)58-25/h3-6,10,16-23,25,48-55H,7-9,11-13H2,1-2H3,(H,46,56)/b47-10-/t16-,17-,18+,19+,20-,21-,22-,23-,25+/m1/s1.
What are the key properties of N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide?
N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide has a molecular weight of 924.72 g/mol, XLogP of 1.13, 21 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide is sourced from PubChem (CID 11400361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).