bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate

C66H80N4O12S2 — CID 24875343

IUPACbis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate
SMILESC[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/2C28H37N2O3.C10H8O6S2/c2*1-30(2,19-12-20-32-25-17-10-5-11-18-25)22-26-21-29-27(33-26)28(31,23-13-6-3-7-14-23)24-15-8-4-9-16-24;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*3,5-7,10-11,13-14,17-18,21,24,31H,4,8-9,12,15-16,19-20,22H2,1-2H3;1-6H,(H,11,12,13)(H,14,15,16)/q2*+1;/p-2/t2*28-;/m00./s1
InChIKeySKWAUPZGNUHCRH-VRRQLQECSA-L
MW1185.52 g/mol
LogP11.72
Rot. Bonds22

About bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate

bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate (PubChem CID 24875343) has the molecular formula C66H80N4O12S2 and a molecular weight of 1185.52 g/mol. Its IUPAC name is bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate.

Molecular Properties

Compound Namebis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate
PubChem CID24875343
Molecular FormulaC66H80N4O12S2
Molecular Weight1185.52 g/mol
Exact Mass1184.52
IUPAC Namebis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate
SMILESC[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/2C28H37N2O3.C10H8O6S2/c2*1-30(2,19-12-20-32-25-17-10-5-11-18-25)22-26-21-29-27(33-26)28(31,23-13-6-3-7-14-23)24-15-8-4-9-16-24;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*3,5-7,10-11,13-14,17-18,21,24,31H,4,8-9,12,15-16,19-20,22H2,1-2H3;1-6H,(H,11,12,13)(H,14,15,16)/q2*+1;/p-2/t2*28-;/m00./s1
InChIKeySKWAUPZGNUHCRH-VRRQLQECSA-L
XLogP11.72
TPSA225.38 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.52
LogP ≤ 511.72
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-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate?
The IUPAC name of bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate (CID 24875343) is bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate.
What is the SMILES notation for bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate?
The canonical SMILES for bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate is C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12.
What is the InChIKey of bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate?
The InChIKey is SKWAUPZGNUHCRH-VRRQLQECSA-L. The full InChI is InChI=1S/2C28H37N2O3.C10H8O6S2/c2*1-30(2,19-12-20-32-25-17-10-5-11-18-25)22-26-21-29-27(33-26)28(31,23-13-6-3-7-14-23)24-15-8-4-9-16-24;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*3,5-7,10-11,13-14,17-18,21,24,31H,4,8-9,12,15-16,19-20,22H2,1-2H3;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-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate?
bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate has a molecular weight of 1185.52 g/mol, XLogP of 11.72, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate is sourced from PubChem (CID 24875343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).