4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide

C20H28BrCl2N7O2 — CID 57391557

IUPAC4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide
SMILESC[N+](C)(CCCCNC(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
InChIInChI=1S/C20H27Cl2N7O2.BrH/c1-29(2,11-4-3-9-25-19(30)13-5-7-14(21)8-6-13)12-10-26-20(31)15-17(23)28-18(24)16(22)27-15;/h5-8H,3-4,9-12H2,1-2H3,(H5-,23,24,25,26,28,30,31);1H
InChIKeyJHIWOFBZQVIVRZ-UHFFFAOYSA-N
MW549.30 g/mol
LogP-1.03
Rot. Bonds10

About 4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide

4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide (PubChem CID 57391557) has the molecular formula C20H28BrCl2N7O2 and a molecular weight of 549.30 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide
PubChem CID57391557
Molecular FormulaC20H28BrCl2N7O2
Molecular Weight549.30 g/mol
Exact Mass547.09
IUPAC Name4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide
SMILESC[N+](C)(CCCCNC(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
InChIInChI=1S/C20H27Cl2N7O2.BrH/c1-29(2,11-4-3-9-25-19(30)13-5-7-14(21)8-6-13)12-10-26-20(31)15-17(23)28-18(24)16(22)27-15;/h5-8H,3-4,9-12H2,1-2H3,(H5-,23,24,25,26,28,30,31);1H
InChIKeyJHIWOFBZQVIVRZ-UHFFFAOYSA-N
XLogP-1.03
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.30
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide (CID 57391557) is 4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide is C[N+](C)(CCCCNC(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-].
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?
The InChIKey is JHIWOFBZQVIVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N7O2.BrH/c1-29(2,11-4-3-9-25-19(30)13-5-7-14(21)8-6-13)12-10-26-20(31)15-17(23)28-18(24)16(22)27-15;/h5-8H,3-4,9-12H2,1-2H3,(H5-,23,24,25,26,28,30,31);1H.
What are the key properties of 4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?
4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide has a molecular weight of 549.30 g/mol, XLogP of -1.03, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorobenzoyl)amino]butyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide is sourced from PubChem (CID 57391557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).