[5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide

C23H26BrN3O3S2 — CID 87727028

IUPAC[5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide
SMILESC[N+](C)(CCCOc1ccccc1)Cc1nnc(C(O)(c2cccs2)c2cccs2)o1.[Br-]
InChIInChI=1S/C23H26N3O3S2.BrH/c1-26(2,13-8-14-28-18-9-4-3-5-10-18)17-21-24-25-22(29-21)23(27,19-11-6-15-30-19)20-12-7-16-31-20;/h3-7,9-12,15-16,27H,8,13-14,17H2,1-2H3;1H/q+1;/p-1
InChIKeyJDRRSBOFDLDNSV-UHFFFAOYSA-M
MW536.52 g/mol
LogP1.53
Rot. Bonds10

About [5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide

[5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide (PubChem CID 87727028) has the molecular formula C23H26BrN3O3S2 and a molecular weight of 536.52 g/mol. Its IUPAC name is [5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide.

Molecular Properties

Compound Name[5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide
PubChem CID87727028
Molecular FormulaC23H26BrN3O3S2
Molecular Weight536.52 g/mol
Exact Mass535.06
IUPAC Name[5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide
SMILESC[N+](C)(CCCOc1ccccc1)Cc1nnc(C(O)(c2cccs2)c2cccs2)o1.[Br-]
InChIInChI=1S/C23H26N3O3S2.BrH/c1-26(2,13-8-14-28-18-9-4-3-5-10-18)17-21-24-25-22(29-21)23(27,19-11-6-15-30-19)20-12-7-16-31-20;/h3-7,9-12,15-16,27H,8,13-14,17H2,1-2H3;1H/q+1;/p-1
InChIKeyJDRRSBOFDLDNSV-UHFFFAOYSA-M
XLogP1.53
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide?
The IUPAC name of [5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide (CID 87727028) is [5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide.
What is the SMILES notation for [5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide?
The canonical SMILES for [5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide is C[N+](C)(CCCOc1ccccc1)Cc1nnc(C(O)(c2cccs2)c2cccs2)o1.[Br-].
What is the InChIKey of [5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide?
The InChIKey is JDRRSBOFDLDNSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26N3O3S2.BrH/c1-26(2,13-8-14-28-18-9-4-3-5-10-18)17-21-24-25-22(29-21)23(27,19-11-6-15-30-19)20-12-7-16-31-20;/h3-7,9-12,15-16,27H,8,13-14,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide?
[5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide has a molecular weight of 536.52 g/mol, XLogP of 1.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide is sourced from PubChem (CID 87727028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).