N,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride

C11H19Cl3N4 — CID 134892708

IUPACN,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride
SMILESCCCC/N=C(Cl)/N=C(\Cl)N/C(Cl)=N/CCCC
InChIInChI=1S/C11H19Cl3N4/c1-3-5-7-15-9(12)17-11(14)18-10(13)16-8-6-4-2/h3-8H2,1-2H3,(H,15,16,17,18)
InChIKeyAYIMZPWNSUIJPB-UHFFFAOYSA-N
MW313.66 g/mol
LogP3.96
Rot. Bonds6

About N,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride

N,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride (PubChem CID 134892708) has the molecular formula C11H19Cl3N4 and a molecular weight of 313.66 g/mol. Its IUPAC name is N,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride.

Molecular Properties

Compound NameN,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride
PubChem CID134892708
Molecular FormulaC11H19Cl3N4
Molecular Weight313.66 g/mol
Exact Mass312.07
IUPAC NameN,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride
SMILESCCCC/N=C(Cl)/N=C(\Cl)N/C(Cl)=N/CCCC
InChIInChI=1S/C11H19Cl3N4/c1-3-5-7-15-9(12)17-11(14)18-10(13)16-8-6-4-2/h3-8H2,1-2H3,(H,15,16,17,18)
InChIKeyAYIMZPWNSUIJPB-UHFFFAOYSA-N
XLogP3.96
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.66
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride?
The IUPAC name of N,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride (CID 134892708) is N,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride.
What is the SMILES notation for N,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride?
The canonical SMILES for N,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride is CCCC/N=C(Cl)/N=C(\Cl)N/C(Cl)=N/CCCC.
What is the InChIKey of N,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride?
The InChIKey is AYIMZPWNSUIJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Cl3N4/c1-3-5-7-15-9(12)17-11(14)18-10(13)16-8-6-4-2/h3-8H2,1-2H3,(H,15,16,17,18).
What are the key properties of N,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride?
N,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride has a molecular weight of 313.66 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(N-butyl-C-chlorocarbonimidoyl)carbamimidoyl chloride is sourced from PubChem (CID 134892708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).