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

C60H78N4O11 — CID 87209302

IUPACbis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);2-hydroxybutanedioate
SMILESC[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=C([O-])CC(O)C(=O)[O-]
InChIInChI=1S/2C28H37N2O3.C4H6O5/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;5-2(4(8)9)1-3(6)7/h2*3,5-7,10-11,13-14,17-18,21,24,31H,4,8-9,12,15-16,19-20,22H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/q2*+1;/p-2/t2*28-;/m00./s1
InChIKeyIIXAXWFXXDTYFH-VRRQLQECSA-L
MW1031.30 g/mol
LogP7.31
Rot. Bonds23

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

bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);2-hydroxybutanedioate (PubChem CID 87209302) has the molecular formula C60H78N4O11 and a molecular weight of 1031.30 g/mol. Its IUPAC name is bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);2-hydroxybutanedioate.

Molecular Properties

Compound Namebis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);2-hydroxybutanedioate
PubChem CID87209302
Molecular FormulaC60H78N4O11
Molecular Weight1031.30 g/mol
Exact Mass1030.57
IUPAC Namebis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);2-hydroxybutanedioate
SMILESC[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=C([O-])CC(O)C(=O)[O-]
InChIInChI=1S/2C28H37N2O3.C4H6O5/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;5-2(4(8)9)1-3(6)7/h2*3,5-7,10-11,13-14,17-18,21,24,31H,4,8-9,12,15-16,19-20,22H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/q2*+1;/p-2/t2*28-;/m00./s1
InChIKeyIIXAXWFXXDTYFH-VRRQLQECSA-L
XLogP7.31
TPSA211.47 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.30
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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);2-hydroxybutanedioate?
The IUPAC name of bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);2-hydroxybutanedioate (CID 87209302) is bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);2-hydroxybutanedioate.
What is the SMILES notation for bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);2-hydroxybutanedioate?
The canonical SMILES for bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);2-hydroxybutanedioate is C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=C([O-])CC(O)C(=O)[O-].
What is the InChIKey of bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);2-hydroxybutanedioate?
The InChIKey is IIXAXWFXXDTYFH-VRRQLQECSA-L. The full InChI is InChI=1S/2C28H37N2O3.C4H6O5/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;5-2(4(8)9)1-3(6)7/h2*3,5-7,10-11,13-14,17-18,21,24,31H,4,8-9,12,15-16,19-20,22H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/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);2-hydroxybutanedioate?
bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);2-hydroxybutanedioate has a molecular weight of 1031.30 g/mol, XLogP of 7.31, 23 rotatable bonds, 3 hydrogen bond donors, and 13 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);2-hydroxybutanedioate is sourced from PubChem (CID 87209302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).