bis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate

C66H78Cl2N4O12S2 — CID 24875345

IUPACbis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate
SMILESC[N+](C)(CCOCc1ccc(Cl)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.C[N+](C)(CCOCc1ccc(Cl)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/2C28H36ClN2O3.C10H8O6S2/c2*1-31(2,17-18-33-21-22-13-15-25(29)16-14-22)20-26-19-30-27(34-26)28(32,23-9-5-3-6-10-23)24-11-7-4-8-12-24;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*3,5-6,9-10,13-16,19,24,32H,4,7-8,11-12,17-18,20-21H2,1-2H3;1-6H,(H,11,12,13)(H,14,15,16)/q2*+1;/p-2/t2*28-;/m00./s1
InChIKeyWMEWHCUVZHHJJK-VRRQLQECSA-L
MW1254.41 g/mol
LogP12.52
Rot. Bonds22

About bis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate

bis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate (PubChem CID 24875345) has the molecular formula C66H78Cl2N4O12S2 and a molecular weight of 1254.41 g/mol. Its IUPAC name is bis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate.

Molecular Properties

Compound Namebis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate
PubChem CID24875345
Molecular FormulaC66H78Cl2N4O12S2
Molecular Weight1254.41 g/mol
Exact Mass1252.44
IUPAC Namebis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate
SMILESC[N+](C)(CCOCc1ccc(Cl)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.C[N+](C)(CCOCc1ccc(Cl)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/2C28H36ClN2O3.C10H8O6S2/c2*1-31(2,17-18-33-21-22-13-15-25(29)16-14-22)20-26-19-30-27(34-26)28(32,23-9-5-3-6-10-23)24-11-7-4-8-12-24;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*3,5-6,9-10,13-16,19,24,32H,4,7-8,11-12,17-18,20-21H2,1-2H3;1-6H,(H,11,12,13)(H,14,15,16)/q2*+1;/p-2/t2*28-;/m00./s1
InChIKeyWMEWHCUVZHHJJK-VRRQLQECSA-L
XLogP12.52
TPSA225.38 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.41
LogP ≤ 512.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate?
The IUPAC name of bis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate (CID 24875345) is bis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate.
What is the SMILES notation for bis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate?
The canonical SMILES for bis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate is C[N+](C)(CCOCc1ccc(Cl)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.C[N+](C)(CCOCc1ccc(Cl)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12.
What is the InChIKey of bis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate?
The InChIKey is WMEWHCUVZHHJJK-VRRQLQECSA-L. The full InChI is InChI=1S/2C28H36ClN2O3.C10H8O6S2/c2*1-31(2,17-18-33-21-22-13-15-25(29)16-14-22)20-26-19-30-27(34-26)28(32,23-9-5-3-6-10-23)24-11-7-4-8-12-24;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*3,5-6,9-10,13-16,19,24,32H,4,7-8,11-12,17-18,20-21H2,1-2H3;1-6H,(H,11,12,13)(H,14,15,16)/q2*+1;/p-2/t2*28-;/m00./s1.
What are the key properties of bis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate?
bis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate has a molecular weight of 1254.41 g/mol, XLogP of 12.52, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium);naphthalene-1,5-disulfonate is sourced from PubChem (CID 24875345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).