(Z)-N-(2-methylpropoxy)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine

C36H57NO9 — CID 77106260

About (Z)-N-(2-methylpropoxy)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine

(Z)-N-(2-methylpropoxy)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine (PubChem CID 77106260) has the molecular formula C36H57NO9 and a molecular weight of 647.85 g/mol. Its IUPAC name is (Z)-N-(2-methylpropoxy)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine.

Molecular Properties

• Compound Name: (Z)-N-(2-methylpropoxy)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine
• PubChem CID: 77106260
• Molecular Formula: C36H57NO9
• Molecular Weight: 647.85 g/mol
• Exact Mass: 647.40
• IUPAC Name: (Z)-N-(2-methylpropoxy)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine
• SMILES: CC(C)CO/N=C(/C[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3)[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3
• InChI: InChI=1S/C36H57NO9/c1-19(2)18-38-37-28(30-23(6)27-12-10-21(4)25-14-16-34(8)42-32(40-30)36(25,27)46-44-34)17-29-22(5)26-11-9-20(3)24-13-15-33(7)41-31(39-29)35(24,26)45-43-33/h19-27,29-32H,9-18H2,1-8H3/b37-28-/t20-,21-,22-,23-,24?,25?,26+,27+,29-,30+,31-,32-,33+,34+,35?,36?/m1/s1
• InChIKey: IQHOJYOCMBTFEU-WECHNZGISA-N
• XLogP: 6.91
• TPSA: 95.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.85
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-methylpropoxy)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine?

The IUPAC name of (Z)-N-(2-methylpropoxy)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine (CID 77106260) is (Z)-N-(2-methylpropoxy)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine.

What is the SMILES notation for (Z)-N-(2-methylpropoxy)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine?

The canonical SMILES for (Z)-N-(2-methylpropoxy)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine is CC(C)CO/N=C(/C[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3)[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3.

What is the InChIKey of (Z)-N-(2-methylpropoxy)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine?

The InChIKey is IQHOJYOCMBTFEU-WECHNZGISA-N. The full InChI is InChI=1S/C36H57NO9/c1-19(2)18-38-37-28(30-23(6)27-12-10-21(4)25-14-16-34(8)42-32(40-30)36(25,27)46-44-34)17-29-22(5)26-11-9-20(3)24-13-15-33(7)41-31(39-29)35(24,26)45-43-33/h19-27,29-32H,9-18H2,1-8H3/b37-28-/t20-,21-,22-,23-,24?,25?,26+,27+,29-,30+,31-,32-,33+,34+,35?,36?/m1/s1.

What are the key properties of (Z)-N-(2-methylpropoxy)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine?

(Z)-N-(2-methylpropoxy)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine has a molecular weight of 647.85 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(2-methylpropoxy)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine is sourced from PubChem (CID 77106260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).