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

C60H78N4O10 — CID 87209353

IUPACbutanedioate;bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium)
SMILESC[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/2C28H37N2O3.C4H6O4/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;5-3(6)1-2-4(7)8/h2*3,5-7,10-11,13-14,17-18,21,24,31H,4,8-9,12,15-16,19-20,22H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2/t2*28-;/m00./s1
InChIKeyAGPGPKWHEOWNIF-VRRQLQECSA-L
MW1015.30 g/mol
LogP8.34
Rot. Bonds23

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

butanedioate;bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium) (PubChem CID 87209353) has the molecular formula C60H78N4O10 and a molecular weight of 1015.30 g/mol. Its IUPAC name is butanedioate;bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium).

Molecular Properties

Compound Namebutanedioate;bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium)
PubChem CID87209353
Molecular FormulaC60H78N4O10
Molecular Weight1015.30 g/mol
Exact Mass1014.57
IUPAC Namebutanedioate;bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium)
SMILESC[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/2C28H37N2O3.C4H6O4/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;5-3(6)1-2-4(7)8/h2*3,5-7,10-11,13-14,17-18,21,24,31H,4,8-9,12,15-16,19-20,22H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2/t2*28-;/m00./s1
InChIKeyAGPGPKWHEOWNIF-VRRQLQECSA-L
XLogP8.34
TPSA191.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.30
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 butanedioate;bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium)?
The IUPAC name of butanedioate;bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium) (CID 87209353) is butanedioate;bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium).
What is the SMILES notation for butanedioate;bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium)?
The canonical SMILES for butanedioate;bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium) is C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=C([O-])CCC(=O)[O-].
What is the InChIKey of butanedioate;bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium)?
The InChIKey is AGPGPKWHEOWNIF-VRRQLQECSA-L. The full InChI is InChI=1S/2C28H37N2O3.C4H6O4/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;5-3(6)1-2-4(7)8/h2*3,5-7,10-11,13-14,17-18,21,24,31H,4,8-9,12,15-16,19-20,22H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2/t2*28-;/m00./s1.
What are the key properties of butanedioate;bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium)?
butanedioate;bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium) has a molecular weight of 1015.30 g/mol, XLogP of 8.34, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioate;bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium) is sourced from PubChem (CID 87209353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).