N-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide

C23H28BrN4P — CID 176542611

IUPACN-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide
SMILES[Br-].[H]/N=C(\C)N/C(N)=N/CC.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H12N4.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8-5(7)9-4(2)6;/h1-15H;3H2,1-2H3,(H4,6,7,8,9);1H
InChIKeyKARJPYLYIQZIBN-UHFFFAOYSA-N
MW471.38 g/mol
LogP0.09
Rot. Bonds4

About N-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide

N-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide (PubChem CID 176542611) has the molecular formula C23H28BrN4P and a molecular weight of 471.38 g/mol. Its IUPAC name is N-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide.

Molecular Properties

Compound NameN-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide
PubChem CID176542611
Molecular FormulaC23H28BrN4P
Molecular Weight471.38 g/mol
Exact Mass470.12
IUPAC NameN-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide
SMILES[Br-].[H]/N=C(\C)N/C(N)=N/CC.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H12N4.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8-5(7)9-4(2)6;/h1-15H;3H2,1-2H3,(H4,6,7,8,9);1H
InChIKeyKARJPYLYIQZIBN-UHFFFAOYSA-N
XLogP0.09
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide?
The IUPAC name of N-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide (CID 176542611) is N-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide.
What is the SMILES notation for N-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide?
The canonical SMILES for N-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide is [Br-].[H]/N=C(\C)N/C(N)=N/CC.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide?
The InChIKey is KARJPYLYIQZIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C5H12N4.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8-5(7)9-4(2)6;/h1-15H;3H2,1-2H3,(H4,6,7,8,9);1H.
What are the key properties of N-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide?
N-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide has a molecular weight of 471.38 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-ethylcarbamimidoyl)ethanimidamide;triphenylphosphanium;bromide is sourced from PubChem (CID 176542611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).