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

C34H54N2O8 — CID 90309854

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

N-[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino]ethanamine (PubChem CID 90309854) has the molecular formula C34H54N2O8 and a molecular weight of 618.81 g/mol. Its IUPAC name is N-[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino]ethanamine.

Molecular Properties

• Compound Name: N-[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino]ethanamine
• PubChem CID: 90309854
• Molecular Formula: C34H54N2O8
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.39
• IUPAC Name: N-[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino]ethanamine
• SMILES: CCN/N=C(/C[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
• InChI: InChI=1S/C34H54N2O8/c1-8-35-36-26(28-21(5)25-12-10-19(3)23-14-16-32(7)40-30(38-28)34(23,25)44-42-32)17-27-20(4)24-11-9-18(2)22-13-15-31(6)39-29(37-27)33(22,24)43-41-31/h18-25,27-30,35H,8-17H2,1-7H3/b36-26-/t18-,19-,20-,21-,22+,23+,24+,25+,27-,28+,29-,30-,31+,32+,33-,34-/m1/s1
• InChIKey: CZFYAPGTORHAPJ-NDRNZCDTSA-N
• XLogP: 5.84
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.81
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
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 N-[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino]ethanamine?

The IUPAC name of N-[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino]ethanamine (CID 90309854) is N-[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino]ethanamine.

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

The canonical SMILES for N-[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino]ethanamine is CCN/N=C(/C[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.

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

The InChIKey is CZFYAPGTORHAPJ-NDRNZCDTSA-N. The full InChI is InChI=1S/C34H54N2O8/c1-8-35-36-26(28-21(5)25-12-10-19(3)23-14-16-32(7)40-30(38-28)34(23,25)44-42-32)17-27-20(4)24-11-9-18(2)22-13-15-31(6)39-29(37-27)33(22,24)43-41-31/h18-25,27-30,35H,8-17H2,1-7H3/b36-26-/t18-,19-,20-,21-,22+,23+,24+,25+,27-,28+,29-,30-,31+,32+,33-,34-/m1/s1.

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

N-[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino]ethanamine has a molecular weight of 618.81 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino]ethanamine is sourced from PubChem (CID 90309854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).