2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide

C24H30BrN3OS — CID 135455077

IUPAC2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide
SMILESC[n+]1c2n(c3ccccc31)N=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CS2.[Br-]
InChIInChI=1S/C24H29N3OS.BrH/c1-23(2,3)16-12-15(13-17(21(16)28)24(4,5)6)18-14-29-22-26(7)19-10-8-9-11-20(19)27(22)25-18;/h8-13H,14H2,1-7H3;1H
InChIKeyCQAITKVHYQUAKI-UHFFFAOYSA-N
MW488.50 g/mol
LogP2.13
Rot. Bonds1

About 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide

2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide (PubChem CID 135455077) has the molecular formula C24H30BrN3OS and a molecular weight of 488.50 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide
PubChem CID135455077
Molecular FormulaC24H30BrN3OS
Molecular Weight488.50 g/mol
Exact Mass487.13
IUPAC Name2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide
SMILESC[n+]1c2n(c3ccccc31)N=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CS2.[Br-]
InChIInChI=1S/C24H29N3OS.BrH/c1-23(2,3)16-12-15(13-17(21(16)28)24(4,5)6)18-14-29-22-26(7)19-10-8-9-11-20(19)27(22)25-18;/h8-13H,14H2,1-7H3;1H
InChIKeyCQAITKVHYQUAKI-UHFFFAOYSA-N
XLogP2.13
TPSA41.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'het_thio_656c(1)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(1-Methylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
CID 889915
3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide
CID 15740787
(Z)-N'-(1-(4-hydroxyphenyl)ethylidene)-2-((1-methyl-1H-benzo[d]imidazol-2-yl)thio)acetohydrazide
CID 135455136
4-methyl-2-{[(1-methyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 787406
3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a][3,1]benzimidazol-10-ium
CID 780954
4-(2-Butyl-benzoimidazol-1-ylmethyl)-2,6-dimethyl-phenol
CID 44309268
2-allyl-6-{[(1-ethyl-1H-benzimidazol-2-yl)imino]methyl}phenol
CID 135437653
2,6-Di-tert-butyl-4-(2-butyl-benzoimidazol-1-ylmethyl)-phenol
CID 44309020
4-{(E)-[(2-amino-1H-benzimidazol-1-yl)imino]methyl}-2,6-di-tert-butylphenol
CID 135625869
2,6-di-tert-butyl-4-{(E)-[(1-methyl-1H-benzimidazol-2-yl)imino]methyl}phenol
CID 135632041
2,4-Ditert-butyl-6-(1-methylbenzimidazol-2-yl)phenol
CID 136167261
3-[3,5-DI(Tert-butyl)-4-hydroxyphenyl]-10-methyl-2H-[1,3,4]thiadiazino[2,3-B][1,3]benzimidazol-10-ium
CID 3123567

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide?
The IUPAC name of 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide (CID 135455077) is 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide.
What is the SMILES notation for 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide?
The canonical SMILES for 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide is C[n+]1c2n(c3ccccc31)N=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CS2.[Br-].
What is the InChIKey of 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide?
The InChIKey is CQAITKVHYQUAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS.BrH/c1-23(2,3)16-12-15(13-17(21(16)28)24(4,5)6)18-14-29-22-26(7)19-10-8-9-11-20(19)27(22)25-18;/h8-13H,14H2,1-7H3;1H.
What are the key properties of 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide?
2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide has a molecular weight of 488.50 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol bromide is sourced from PubChem (CID 135455077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).