2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide

C22H33BrClN7O2 — CID 57402001

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide
SMILESCc1ccc(CC(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.[Br-]
InChIInChI=1S/C22H32ClN7O2.BrH/c1-15-6-8-16(9-7-15)14-17(31)26-10-4-5-12-30(2,3)13-11-27-22(32)18-20(24)29-21(25)19(23)28-18;/h6-9H,4-5,10-14H2,1-3H3,(H5-,24,25,26,27,29,31,32);1H
InChIKeyDEEYDEBIIXYZKI-UHFFFAOYSA-N
MW542.91 g/mol
LogP-1.45
Rot. Bonds11

About 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide (PubChem CID 57402001) has the molecular formula C22H33BrClN7O2 and a molecular weight of 542.91 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide
PubChem CID57402001
Molecular FormulaC22H33BrClN7O2
Molecular Weight542.91 g/mol
Exact Mass541.16
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide
SMILESCc1ccc(CC(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.[Br-]
InChIInChI=1S/C22H32ClN7O2.BrH/c1-15-6-8-16(9-7-15)14-17(31)26-10-4-5-12-30(2,3)13-11-27-22(32)18-20(24)29-21(25)19(23)28-18;/h6-9H,4-5,10-14H2,1-3H3,(H5-,24,25,26,27,29,31,32);1H
InChIKeyDEEYDEBIIXYZKI-UHFFFAOYSA-N
XLogP-1.45
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.91
LogP ≤ 5-1.45
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 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide (CID 57402001) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide is Cc1ccc(CC(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.[Br-].
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide?
The InChIKey is DEEYDEBIIXYZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN7O2.BrH/c1-15-6-8-16(9-7-15)14-17(31)26-10-4-5-12-30(2,3)13-11-27-22(32)18-20(24)29-21(25)19(23)28-18;/h6-9H,4-5,10-14H2,1-3H3,(H5-,24,25,26,27,29,31,32);1H.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide has a molecular weight of 542.91 g/mol, XLogP of -1.45, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium bromide is sourced from PubChem (CID 57402001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).