N,N-diethylcarbamimidoyl bromide;hydrobromide

C5H12Br2N2 — CID 14042533

IUPACN,N-diethylcarbamimidoyl bromide;hydrobromide
SMILESBr.[H]/N=C(\Br)N(CC)CC
InChIInChI=1S/C5H11BrN2.BrH/c1-3-8(4-2)5(6)7;/h7H,3-4H2,1-2H3;1H/b7-5+;
InChIKeyHQBYMFUTDQSWNR-GZOLSCHFSA-N
MW259.97 g/mol
LogP2.24
Rot. Bonds2

About N,N-diethylcarbamimidoyl bromide;hydrobromide

N,N-diethylcarbamimidoyl bromide;hydrobromide (PubChem CID 14042533) has the molecular formula C5H12Br2N2 and a molecular weight of 259.97 g/mol. Its IUPAC name is N,N-diethylcarbamimidoyl bromide;hydrobromide.

Molecular Properties

Compound NameN,N-diethylcarbamimidoyl bromide;hydrobromide
PubChem CID14042533
Molecular FormulaC5H12Br2N2
Molecular Weight259.97 g/mol
Exact Mass257.94
IUPAC NameN,N-diethylcarbamimidoyl bromide;hydrobromide
SMILESBr.[H]/N=C(\Br)N(CC)CC
InChIInChI=1S/C5H11BrN2.BrH/c1-3-8(4-2)5(6)7;/h7H,3-4H2,1-2H3;1H/b7-5+;
InChIKeyHQBYMFUTDQSWNR-GZOLSCHFSA-N
XLogP2.24
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.97
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylcarbamimidoyl bromide;hydrobromide?
The IUPAC name of N,N-diethylcarbamimidoyl bromide;hydrobromide (CID 14042533) is N,N-diethylcarbamimidoyl bromide;hydrobromide.
What is the SMILES notation for N,N-diethylcarbamimidoyl bromide;hydrobromide?
The canonical SMILES for N,N-diethylcarbamimidoyl bromide;hydrobromide is Br.[H]/N=C(\Br)N(CC)CC.
What is the InChIKey of N,N-diethylcarbamimidoyl bromide;hydrobromide?
The InChIKey is HQBYMFUTDQSWNR-GZOLSCHFSA-N. The full InChI is InChI=1S/C5H11BrN2.BrH/c1-3-8(4-2)5(6)7;/h7H,3-4H2,1-2H3;1H/b7-5+;.
What are the key properties of N,N-diethylcarbamimidoyl bromide;hydrobromide?
N,N-diethylcarbamimidoyl bromide;hydrobromide has a molecular weight of 259.97 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylcarbamimidoyl bromide;hydrobromide is sourced from PubChem (CID 14042533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).