N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine

C35H43F6NO8 — CID 158424319

About N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine

N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine (PubChem CID 158424319) has the molecular formula C35H43F6NO8 and a molecular weight of 719.72 g/mol. Its IUPAC name is N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine.

Molecular Properties

• Compound Name: N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine
• PubChem CID: 158424319
• Molecular Formula: C35H43F6NO8
• Molecular Weight: 719.72 g/mol
• Exact Mass: 719.29
• IUPAC Name: N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine
• SMILES: C#CCN(CC1=C(C(F)(F)F)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3)CC1=C(C(F)(F)F)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C35H43F6NO8/c1-6-15-42(16-20-24-9-7-18(2)22-11-13-30(4)45-28(32(22,24)49-47-30)43-26(20)34(36,37)38)17-21-25-10-8-19(3)23-12-14-31(5)46-29(33(23,25)50-48-31)44-27(21)35(39,40)41/h1,18-19,22-25,28-29H,7-17H2,2-5H3/t18-,19-,22+,23+,24+,25+,28-,29-,30-,31-,32-,33-/m1/s1
• InChIKey: RTSYSBWOLPEDPE-DXAWWGBCSA-N
• XLogP: 7.05
• TPSA: 77.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.72
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine?

The IUPAC name of N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine (CID 158424319) is N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine.

What is the SMILES notation for N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine?

The canonical SMILES for N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine is C#CCN(CC1=C(C(F)(F)F)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3)CC1=C(C(F)(F)F)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

What is the InChIKey of N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine?

The InChIKey is RTSYSBWOLPEDPE-DXAWWGBCSA-N. The full InChI is InChI=1S/C35H43F6NO8/c1-6-15-42(16-20-24-9-7-18(2)22-11-13-30(4)45-28(32(22,24)49-47-30)43-26(20)34(36,37)38)17-21-25-10-8-19(3)23-12-14-31(5)46-29(33(23,25)50-48-31)44-27(21)35(39,40)41/h1,18-19,22-25,28-29H,7-17H2,2-5H3/t18-,19-,22+,23+,24+,25+,28-,29-,30-,31-,32-,33-/m1/s1.

What are the key properties of N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine?

N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine has a molecular weight of 719.72 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 158424319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).