5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride

C28H32ClN3O2 — CID 146061434

IUPAC5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride
SMILESCc1cccc(-c2nc(C[N+]3(Cc4nc(-c5cccc(C)c5)oc4C)CCCC3)c(C)o2)c1.[Cl-]
InChIInChI=1S/C28H32N3O2.ClH/c1-19-9-7-11-23(15-19)27-29-25(21(3)32-27)17-31(13-5-6-14-31)18-26-22(4)33-28(30-26)24-12-8-10-20(2)16-24;/h7-12,15-16H,5-6,13-14,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeySYEWFNXHKYEDQF-UHFFFAOYSA-M
MW478.04 g/mol
LogP3.55
Rot. Bonds6

About 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride

5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride (PubChem CID 146061434) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride.

Molecular Properties

Compound Name5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride
PubChem CID146061434
Molecular FormulaC28H32ClN3O2
Molecular Weight478.04 g/mol
Exact Mass477.22
IUPAC Name5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride
SMILESCc1cccc(-c2nc(C[N+]3(Cc4nc(-c5cccc(C)c5)oc4C)CCCC3)c(C)o2)c1.[Cl-]
InChIInChI=1S/C28H32N3O2.ClH/c1-19-9-7-11-23(15-19)27-29-25(21(3)32-27)17-31(13-5-6-14-31)18-26-22(4)33-28(30-26)24-12-8-10-20(2)16-24;/h7-12,15-16H,5-6,13-14,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeySYEWFNXHKYEDQF-UHFFFAOYSA-M
XLogP3.55
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride with MolForge

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Related Compounds

ethane;4-ethyl-5-methyl-2-(3-methylphenyl)-1,3-oxazole
CID 142936057
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CID 30851824
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone
CID 20860407
2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]-N-(2-piperidin-1-ylpropyl)acetamide
CID 110620548
5-methyl-2-(3-methylphenyl)-4-[(3-prop-2-enylcyclohexyl)oxymethyl]-1,3-oxazole
CID 58763373
N-methyl-1-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 26321974
5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole
CID 66888542
4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4-oxathiazinane 3,3-dioxide
CID 70783626
4-ethyl-5-methyl-2-(3-phenylphenyl)-1,3-oxazole
CID 91508393
3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile
CID 67461888
methanol;1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carbaldehyde
CID 162740997
4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole
CID 20913913

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride?
The IUPAC name of 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride (CID 146061434) is 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride.
What is the SMILES notation for 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride?
The canonical SMILES for 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride is Cc1cccc(-c2nc(C[N+]3(Cc4nc(-c5cccc(C)c5)oc4C)CCCC3)c(C)o2)c1.[Cl-].
What is the InChIKey of 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride?
The InChIKey is SYEWFNXHKYEDQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H32N3O2.ClH/c1-19-9-7-11-23(15-19)27-29-25(21(3)32-27)17-31(13-5-6-14-31)18-26-22(4)33-28(30-26)24-12-8-10-20(2)16-24;/h7-12,15-16H,5-6,13-14,17-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride?
5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride has a molecular weight of 478.04 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride is sourced from PubChem (CID 146061434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).