5-(6-azidohexylamino)-N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,6-dihydroxynonanediamide

C53H86F6N12O18 — CID 166681992

About 5-(6-azidohexylamino)-N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,6-dihydroxynonanediamide

5-(6-azidohexylamino)-N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,6-dihydroxynonanediamide (PubChem CID 166681992) has the molecular formula C53H86F6N12O18 and a molecular weight of 1293.32 g/mol. Its IUPAC name is 5-(6-azidohexylamino)-N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,6-dihydroxynonanediamide.

Molecular Properties

• Compound Name: 5-(6-azidohexylamino)-N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,6-dihydroxynonanediamide
• PubChem CID: 166681992
• Molecular Formula: C53H86F6N12O18
• Molecular Weight: 1293.32 g/mol
• Exact Mass: 1292.61
• IUPAC Name: 5-(6-azidohexylamino)-N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,6-dihydroxynonanediamide
• SMILES: [N-]=[N+]=NCCCCCCNC(C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C53H86F6N12O18/c54-52(55,56)41-9-13-64-50(69-41)67-35-31-88-39(48(78)46(35)76)33-86-29-27-84-25-23-82-21-19-80-17-15-61-43(74)7-5-37(72)45(63-11-3-1-2-4-12-66-71-60)38(73)6-8-44(75)62-16-18-81-20-22-83-24-26-85-28-30-87-34-40-49(79)47(77)36(32-89-40)68-51-65-14-10-42(70-51)53(57,58)59/h9-10,13-14,35-40,45-49,63,72-73,76-79H,1-8,11-12,15-34H2,(H,61,74)(H,62,75)(H,64,67,69)(H,65,68,70)/t35-,36-,37?,38?,39+,40+,45?,46+,47+,48-,49-/m0/s1
• InChIKey: QRVBVVCJJXRURI-XBSPSHCZSA-N
• XLogP: 0.28
• TPSA: 408.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 48
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.32
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6-azidohexylamino)-N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,6-dihydroxynonanediamide?

The IUPAC name of 5-(6-azidohexylamino)-N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,6-dihydroxynonanediamide (CID 166681992) is 5-(6-azidohexylamino)-N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,6-dihydroxynonanediamide.

What is the SMILES notation for 5-(6-azidohexylamino)-N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,6-dihydroxynonanediamide?

The canonical SMILES for 5-(6-azidohexylamino)-N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,6-dihydroxynonanediamide is [N-]=[N+]=NCCCCCCNC(C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of 5-(6-azidohexylamino)-N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,6-dihydroxynonanediamide?

The InChIKey is QRVBVVCJJXRURI-XBSPSHCZSA-N. The full InChI is InChI=1S/C53H86F6N12O18/c54-52(55,56)41-9-13-64-50(69-41)67-35-31-88-39(48(78)46(35)76)33-86-29-27-84-25-23-82-21-19-80-17-15-61-43(74)7-5-37(72)45(63-11-3-1-2-4-12-66-71-60)38(73)6-8-44(75)62-16-18-81-20-22-83-24-26-85-28-30-87-34-40-49(79)47(77)36(32-89-40)68-51-65-14-10-42(70-51)53(57,58)59/h9-10,13-14,35-40,45-49,63,72-73,76-79H,1-8,11-12,15-34H2,(H,61,74)(H,62,75)(H,64,67,69)(H,65,68,70)/t35-,36-,37?,38?,39+,40+,45?,46+,47+,48-,49-/m0/s1.

What are the key properties of 5-(6-azidohexylamino)-N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,6-dihydroxynonanediamide?

5-(6-azidohexylamino)-N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,6-dihydroxynonanediamide has a molecular weight of 1293.32 g/mol, XLogP of 0.28, 48 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-azidohexylamino)-N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,6-dihydroxynonanediamide is sourced from PubChem (CID 166681992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).