amino-(cyanomethyl)-dimethylazanium bromide

C4H10BrN3 — CID 139256595

IUPACamino-(cyanomethyl)-dimethylazanium bromide
SMILESC[N+](C)(N)CC#N.[Br-]
InChIInChI=1S/C4H10N3.BrH/c1-7(2,6)4-3-5;/h4,6H2,1-2H3;1H/q+1;/p-1
InChIKeyMYPDDPAEMOPEDP-UHFFFAOYSA-M
MW180.05 g/mol
LogP-3.54
Rot. Bonds1

About amino-(cyanomethyl)-dimethylazanium bromide

amino-(cyanomethyl)-dimethylazanium bromide (PubChem CID 139256595) has the molecular formula C4H10BrN3 and a molecular weight of 180.05 g/mol. Its IUPAC name is amino-(cyanomethyl)-dimethylazanium bromide.

Molecular Properties

Compound Nameamino-(cyanomethyl)-dimethylazanium bromide
PubChem CID139256595
Molecular FormulaC4H10BrN3
Molecular Weight180.05 g/mol
Exact Mass179.01
IUPAC Nameamino-(cyanomethyl)-dimethylazanium bromide
SMILESC[N+](C)(N)CC#N.[Br-]
InChIInChI=1S/C4H10N3.BrH/c1-7(2,6)4-3-5;/h4,6H2,1-2H3;1H/q+1;/p-1
InChIKeyMYPDDPAEMOPEDP-UHFFFAOYSA-M
XLogP-3.54
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.05
LogP ≤ 5-3.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-(cyanomethyl)-dimethylazanium bromide?
The IUPAC name of amino-(cyanomethyl)-dimethylazanium bromide (CID 139256595) is amino-(cyanomethyl)-dimethylazanium bromide.
What is the SMILES notation for amino-(cyanomethyl)-dimethylazanium bromide?
The canonical SMILES for amino-(cyanomethyl)-dimethylazanium bromide is C[N+](C)(N)CC#N.[Br-].
What is the InChIKey of amino-(cyanomethyl)-dimethylazanium bromide?
The InChIKey is MYPDDPAEMOPEDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10N3.BrH/c1-7(2,6)4-3-5;/h4,6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of amino-(cyanomethyl)-dimethylazanium bromide?
amino-(cyanomethyl)-dimethylazanium bromide has a molecular weight of 180.05 g/mol, XLogP of -3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for amino-(cyanomethyl)-dimethylazanium bromide is sourced from PubChem (CID 139256595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).