N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate

C48H71N6O10+ — CID 101474206

About N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate

N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate (PubChem CID 101474206) has the molecular formula C48H71N6O10+ and a molecular weight of 892.13 g/mol. Its IUPAC name is N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate.

Molecular Properties

• Compound Name: N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate
• PubChem CID: 101474206
• Molecular Formula: C48H71N6O10+
• Molecular Weight: 892.13 g/mol
• Exact Mass: 891.52
• IUPAC Name: N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate
• SMILES: CC(=O)OC[C@H]1O[C@H]([n+]2ccc(/C([O-])=N/CCCCCCn3cc(CCCCCC[NH2+]c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nn3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C48H70N6O10/c1-32(55)60-31-41-42(61-33(2)56)43(62-34(3)57)44(63-35(4)58)46(64-41)53-25-20-36(21-26-53)45(59)50-23-17-13-14-18-24-54-30-39(51-52-54)19-15-11-12-16-22-49-40-28-37(47(5,6)7)27-38(29-40)48(8,9)10/h20-21,25-30,41-44,46,49H,11-19,22-24,31H2,1-10H3/p+1/t41-,42-,43+,44+,46+/m1/s1
• InChIKey: CBFHUXKEKXHNRD-KSDBAOJRSA-O
• XLogP: 4.78
• TPSA: 201.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.13
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate?

The IUPAC name of N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate (CID 101474206) is N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate.

What is the SMILES notation for N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate?

The canonical SMILES for N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate is CC(=O)OC[C@H]1O[C@H]([n+]2ccc(/C([O-])=N/CCCCCCn3cc(CCCCCC[NH2+]c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nn3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate?

The InChIKey is CBFHUXKEKXHNRD-KSDBAOJRSA-O. The full InChI is InChI=1S/C48H70N6O10/c1-32(55)60-31-41-42(61-33(2)56)43(62-34(3)57)44(63-35(4)58)46(64-41)53-25-20-36(21-26-53)45(59)50-23-17-13-14-18-24-54-30-39(51-52-54)19-15-11-12-16-22-49-40-28-37(47(5,6)7)27-38(29-40)48(8,9)10/h20-21,25-30,41-44,46,49H,11-19,22-24,31H2,1-10H3/p+1/t41-,42-,43+,44+,46+/m1/s1.

What are the key properties of N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate?

N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate has a molecular weight of 892.13 g/mol, XLogP of 4.78, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate is sourced from PubChem (CID 101474206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).