6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium

C120H174N12O36+6 — CID 139251905

About 6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium

6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium (PubChem CID 139251905) has the molecular formula C120H174N12O36+6 and a molecular weight of 2360.76 g/mol. Its IUPAC name is 6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium.

Molecular Properties

• Compound Name: 6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium
• PubChem CID: 139251905
• Molecular Formula: C120H174N12O36+6
• Molecular Weight: 2360.76 g/mol
• Exact Mass: 2359.21
• IUPAC Name: 6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium
• SMILES: CC(=O)OC[C@@H]1O[C@@H]([n+]2ccc(C(=O)NCCCCCC[n+]3cc(CCCCCC[NH2+]Cc4ccc5c(c4)OCCOCCOCCOc4ccccc4OCCOCCOCCO5)n(C)n3)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@H]([n+]2ccc(C(=O)NCCCCCC[n+]3cc(CCCCCC[NH2+]Cc4ccc5c(c4)OCCOCCOCCOc4ccccc4OCCOCCOCCO5)n(C)n3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/2C60H85N6O18/c2*1-44(67)80-43-55-56(81-45(2)68)57(82-46(3)69)58(83-47(4)70)60(84-55)65-26-21-49(22-27-65)59(71)62-24-14-8-9-15-25-66-42-50(64(5)63-66)16-10-6-7-13-23-61-41-48-19-20-53-54(40-48)79-39-35-75-31-30-73-33-37-77-52-18-12-11-17-51(52)76-36-32-72-28-29-74-34-38-78-53/h2*11-12,17-22,26-27,40,42,55-58,60-61H,6-10,13-16,23-25,28-39,41,43H2,1-5H3/q2*+1/p+4/t2*55-,56-,57+,58+,60+/m10/s1
• InChIKey: GDCCQQMSOGOOJW-QLBABNTASA-R
• XLogP: 6.81
• TPSA: 519.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 46
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2360.76
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium?

The IUPAC name of 6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium (CID 139251905) is 6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium.

What is the SMILES notation for 6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium?

The canonical SMILES for 6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium is CC(=O)OC[C@@H]1O[C@@H]([n+]2ccc(C(=O)NCCCCCC[n+]3cc(CCCCCC[NH2+]Cc4ccc5c(c4)OCCOCCOCCOc4ccccc4OCCOCCOCCO5)n(C)n3)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@H]([n+]2ccc(C(=O)NCCCCCC[n+]3cc(CCCCCC[NH2+]Cc4ccc5c(c4)OCCOCCOCCOc4ccccc4OCCOCCOCCO5)n(C)n3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of 6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium?

The InChIKey is GDCCQQMSOGOOJW-QLBABNTASA-R. The full InChI is InChI=1S/2C60H85N6O18/c2*1-44(67)80-43-55-56(81-45(2)68)57(82-46(3)69)58(83-47(4)70)60(84-55)65-26-21-49(22-27-65)59(71)62-24-14-8-9-15-25-66-42-50(64(5)63-66)16-10-6-7-13-23-61-41-48-19-20-53-54(40-48)79-39-35-75-31-30-73-33-37-77-52-18-12-11-17-51(52)76-36-32-72-28-29-74-34-38-78-53/h2*11-12,17-22,26-27,40,42,55-58,60-61H,6-10,13-16,23-25,28-39,41,43H2,1-5H3/q2*+1/p+4/t2*55-,56-,57+,58+,60+/m10/s1.

What are the key properties of 6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium?

6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium has a molecular weight of 2360.76 g/mol, XLogP of 6.81, 46 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium is sourced from PubChem (CID 139251905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).