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

C36H62N2O12S — CID 71719658

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

N-(1-dodecylsulfanyl-2-methylpropan-2-yl)-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide (PubChem CID 71719658) has the molecular formula C36H62N2O12S and a molecular weight of 746.96 g/mol. Its IUPAC name is N-(1-dodecylsulfanyl-2-methylpropan-2-yl)-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide.

Molecular Properties

• Compound Name: N-(1-dodecylsulfanyl-2-methylpropan-2-yl)-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide
• PubChem CID: 71719658
• Molecular Formula: C36H62N2O12S
• Molecular Weight: 746.96 g/mol
• Exact Mass: 746.40
• IUPAC Name: N-(1-dodecylsulfanyl-2-methylpropan-2-yl)-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide
• SMILES: CCCCCCCCCCCCSCC(C)(C)/[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
• InChI: InChI=1S/C36H62N2O12S/c1-4-5-6-7-8-9-10-11-12-13-18-51-23-36(2,3)38(48)20-25-16-14-24(15-17-25)19-37-34(47)31(45)30(44)33(26(41)21-39)50-35-32(46)29(43)28(42)27(22-40)49-35/h14-17,20,26-33,35,39-46H,4-13,18-19,21-23H2,1-3H3,(H,37,47)/b38-20-/t26-,27+,28+,29+,30-,31-,32+,33-,35+/m1/s1
• InChIKey: IHKOYVCFIYXGOG-QNSVOTARSA-N
• XLogP: 0.92
• TPSA: 235.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.96
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-dodecylsulfanyl-2-methylpropan-2-yl)-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide?

The IUPAC name of N-(1-dodecylsulfanyl-2-methylpropan-2-yl)-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide (CID 71719658) is N-(1-dodecylsulfanyl-2-methylpropan-2-yl)-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide.

What is the SMILES notation for N-(1-dodecylsulfanyl-2-methylpropan-2-yl)-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide?

The canonical SMILES for N-(1-dodecylsulfanyl-2-methylpropan-2-yl)-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide is CCCCCCCCCCCCSCC(C)(C)/[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-(1-dodecylsulfanyl-2-methylpropan-2-yl)-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide?

The InChIKey is IHKOYVCFIYXGOG-QNSVOTARSA-N. The full InChI is InChI=1S/C36H62N2O12S/c1-4-5-6-7-8-9-10-11-12-13-18-51-23-36(2,3)38(48)20-25-16-14-24(15-17-25)19-37-34(47)31(45)30(44)33(26(41)21-39)50-35-32(46)29(43)28(42)27(22-40)49-35/h14-17,20,26-33,35,39-46H,4-13,18-19,21-23H2,1-3H3,(H,37,47)/b38-20-/t26-,27+,28+,29+,30-,31-,32+,33-,35+/m1/s1.

What are the key properties of N-(1-dodecylsulfanyl-2-methylpropan-2-yl)-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide?

N-(1-dodecylsulfanyl-2-methylpropan-2-yl)-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide has a molecular weight of 746.96 g/mol, XLogP of 0.92, 25 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-dodecylsulfanyl-2-methylpropan-2-yl)-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide is sourced from PubChem (CID 71719658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).