[2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate

C14H30BrClN2O4 — CID 132771780

IUPAC[2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate
SMILESCC(C)(C)N/C(=[NH+]\C(C)(C)C)C(Br)C(C)(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H29BrN2.ClHO4/c1-12(2,3)10(15)11(16-13(4,5)6)17-14(7,8)9;2-1(3,4)5/h10H,1-9H3,(H,16,17);(H,2,3,4,5)
InChIKeyYLPDQIZRFUKOCK-UHFFFAOYSA-N
MW405.76 g/mol
LogP-2.29
Rot. Bonds1

About [2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate

[2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate (PubChem CID 132771780) has the molecular formula C14H30BrClN2O4 and a molecular weight of 405.76 g/mol. Its IUPAC name is [2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate.

Molecular Properties

Compound Name[2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate
PubChem CID132771780
Molecular FormulaC14H30BrClN2O4
Molecular Weight405.76 g/mol
Exact Mass404.11
IUPAC Name[2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate
SMILESCC(C)(C)N/C(=[NH+]\C(C)(C)C)C(Br)C(C)(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H29BrN2.ClHO4/c1-12(2,3)10(15)11(16-13(4,5)6)17-14(7,8)9;2-1(3,4)5/h10H,1-9H3,(H,16,17);(H,2,3,4,5)
InChIKeyYLPDQIZRFUKOCK-UHFFFAOYSA-N
XLogP-2.29
TPSA118.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 5-2.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-methylazanium
CID 7166604
2-bromo-N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide
CID 2778097
N-tert-butyl-N'-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethylpropanimidamide
CID 175630515
tert-butylcarbamothioic S-acid
CID 10394051
1,3-dibromo-4,4-dimethylpentan-2-one
CID 53440208
tert-butyl 2-bromo-3,3-dimethylbutanoate
CID 22003546
[amino-(tert-butylamino)methylidene]-methylazanium
CID 58320176
1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea
CID 159105073
(2S,3R)-2-amino-N-tert-butyl-3-hydroxybutanamide
CID 164800238
N-tert-butyl-2-chloro-3-methylbutanamide
CID 60693170
1-tert-butyl-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]guanidine
CID 79249185
2-[bis(2-hydroxyethyl)amino]-N-tert-butylpropanamide
CID 60686797

Frequently Asked Questions

What is the IUPAC name of [2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate?
The IUPAC name of [2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate (CID 132771780) is [2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate.
What is the SMILES notation for [2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate?
The canonical SMILES for [2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate is CC(C)(C)N/C(=[NH+]\C(C)(C)C)C(Br)C(C)(C)C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate?
The InChIKey is YLPDQIZRFUKOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29BrN2.ClHO4/c1-12(2,3)10(15)11(16-13(4,5)6)17-14(7,8)9;2-1(3,4)5/h10H,1-9H3,(H,16,17);(H,2,3,4,5).
What are the key properties of [2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate?
[2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate has a molecular weight of 405.76 g/mol, XLogP of -2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-1-(tert-butylamino)-3,3-dimethylbutylidene]-tert-butylazanium perchlorate is sourced from PubChem (CID 132771780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).