bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate

C76H108N8O14S2 — CID 143623970

About bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate

bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate (PubChem CID 143623970) has the molecular formula C76H108N8O14S2 and a molecular weight of 1421.88 g/mol. Its IUPAC name is bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate.

Molecular Properties

• Compound Name: bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate
• PubChem CID: 143623970
• Molecular Formula: C76H108N8O14S2
• Molecular Weight: 1421.88 g/mol
• Exact Mass: 1420.74
• IUPAC Name: bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate
• SMILES: C[N+](C)(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.C[N+](C)(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=C[O-].O=C[O-]
• InChI: InChI=1S/2C37H52N4O5S.2CH2O2/c2*1-41(2,26-29-24-39-35(46-29)37(45,27-16-10-8-11-17-27)28-18-12-9-13-19-28)23-15-7-5-3-4-6-14-22-38-25-32(43)30-20-21-31(42)33-34(30)47-36(44)40-33;2*2-1-3/h2*8,10-11,16-17,20-21,24,28,32,38,43,45H,3-7,9,12-15,18-19,22-23,25-26H2,1-2H3,(H-,40,42,44);2*1H,(H,2,3)/t2*32-,37-;;/m00../s1
• InChIKey: UQOZDISQNAQOKJ-HGOWJRJUSA-N
• XLogP: 10.19
• TPSA: 343.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1421.88
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate?

The IUPAC name of bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate (CID 143623970) is bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate.

What is the SMILES notation for bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate?

The canonical SMILES for bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate is C[N+](C)(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.C[N+](C)(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=C[O-].O=C[O-].

What is the InChIKey of bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate?

The InChIKey is UQOZDISQNAQOKJ-HGOWJRJUSA-N. The full InChI is InChI=1S/2C37H52N4O5S.2CH2O2/c2*1-41(2,26-29-24-39-35(46-29)37(45,27-16-10-8-11-17-27)28-18-12-9-13-19-28)23-15-7-5-3-4-6-14-22-38-25-32(43)30-20-21-31(42)33-34(30)47-36(44)40-33;2*2-1-3/h2*8,10-11,16-17,20-21,24,28,32,38,43,45H,3-7,9,12-15,18-19,22-23,25-26H2,1-2H3,(H-,40,42,44);2*1H,(H,2,3)/t2*32-,37-;;/m00../s1.

What are the key properties of bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate?

bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate has a molecular weight of 1421.88 g/mol, XLogP of 10.19, 36 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate is sourced from PubChem (CID 143623970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).