[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium

C28H27N8O3+ — CID 11886280

About [(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium

[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium (PubChem CID 11886280) has the molecular formula C28H27N8O3+ and a molecular weight of 523.58 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium.

Molecular Properties

• Compound Name: [(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium
• PubChem CID: 11886280
• Molecular Formula: C28H27N8O3+
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.22
• IUPAC Name: [(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium
• SMILES: c1ccc(-c2ccc(C[NH2+][C@H]3CO[C@H]4[C@@H]3OC[C@@H]4n3nnnc3Oc3ccc(-n4cncn4)cc3)cc2)cc1
• InChI: InChI=1S/C28H26N8O3/c1-2-4-20(5-3-1)21-8-6-19(7-9-21)14-30-24-15-37-27-25(16-38-26(24)27)36-28(32-33-34-36)39-23-12-10-22(11-13-23)35-18-29-17-31-35/h1-13,17-18,24-27,30H,14-16H2/p+1/t24-,25-,26+,27+/m0/s1
• InChIKey: SARWSCGPOUFWGK-GWMMUDDPSA-O
• XLogP: 2.18
• TPSA: 118.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium?

The IUPAC name of [(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium (CID 11886280) is [(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium.

What is the SMILES notation for [(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium?

The canonical SMILES for [(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium is c1ccc(-c2ccc(C[NH2+][C@H]3CO[C@H]4[C@@H]3OC[C@@H]4n3nnnc3Oc3ccc(-n4cncn4)cc3)cc2)cc1.

What is the InChIKey of [(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium?

The InChIKey is SARWSCGPOUFWGK-GWMMUDDPSA-O. The full InChI is InChI=1S/C28H26N8O3/c1-2-4-20(5-3-1)21-8-6-19(7-9-21)14-30-24-15-37-27-25(16-38-26(24)27)36-28(32-33-34-36)39-23-12-10-22(11-13-23)35-18-29-17-31-35/h1-13,17-18,24-27,30H,14-16H2/p+1/t24-,25-,26+,27+/m0/s1.

What are the key properties of [(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium?

[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium has a molecular weight of 523.58 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium is sourced from PubChem (CID 11886280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).