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

C35H55NO6 — CID 118585609

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

N-methyl-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine (PubChem CID 118585609) has the molecular formula C35H55NO6 and a molecular weight of 585.83 g/mol. Its IUPAC name is N-methyl-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine.

Molecular Properties

• Compound Name: N-methyl-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine
• PubChem CID: 118585609
• Molecular Formula: C35H55NO6
• Molecular Weight: 585.83 g/mol
• Exact Mass: 585.40
• IUPAC Name: N-methyl-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine
• SMILES: C/N=C(/C[C@H]1O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)[C@H]1O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
• InChI: InChI=1S/C35H55NO6/c1-19-8-10-25-21(3)28(37-29-17-32(5)14-12-23(19)34(25,29)41-39-32)16-27(36-7)31-22(4)26-11-9-20(2)24-13-15-33(6)18-30(38-31)35(24,26)42-40-33/h19-26,28-31H,8-18H2,1-7H3/b36-27-/t19-,20-,21-,22-,23+,24+,25+,26+,28-,29-,30-,31+,32+,33+,34-,35-/m1/s1
• InChIKey: HSELRXKLWMSNBK-BKEYHVRSSA-N
• XLogP: 6.87
• TPSA: 67.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.83
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-methyl-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine (CID 118585609) is N-methyl-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine.

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

The canonical SMILES for N-methyl-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine is C/N=C(/C[C@H]1O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)[C@H]1O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.

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

The InChIKey is HSELRXKLWMSNBK-BKEYHVRSSA-N. The full InChI is InChI=1S/C35H55NO6/c1-19-8-10-25-21(3)28(37-29-17-32(5)14-12-23(19)34(25,29)41-39-32)16-27(36-7)31-22(4)26-11-9-20(2)24-13-15-33(6)18-30(38-31)35(24,26)42-40-33/h19-26,28-31H,8-18H2,1-7H3/b36-27-/t19-,20-,21-,22-,23+,24+,25+,26+,28-,29-,30-,31+,32+,33+,34-,35-/m1/s1.

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

N-methyl-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine has a molecular weight of 585.83 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine is sourced from PubChem (CID 118585609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).