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

C21H31BrClN7O2 — CID 57402000

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium bromide
SMILESCc1ccc(C(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.[Br-]
InChIInChI=1S/C21H30ClN7O2.BrH/c1-14-6-8-15(9-7-14)20(30)25-10-4-5-12-29(2,3)13-11-26-21(31)16-18(23)28-19(24)17(22)27-16;/h6-9H,4-5,10-13H2,1-3H3,(H5-,23,24,25,26,28,30,31);1H
InChIKeyDHUWDSPXOCJIME-UHFFFAOYSA-N
MW528.88 g/mol
LogP-1.38
Rot. Bonds10

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium bromide (PubChem CID 57402000) has the molecular formula C21H31BrClN7O2 and a molecular weight of 528.88 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium bromide.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium bromide
PubChem CID57402000
Molecular FormulaC21H31BrClN7O2
Molecular Weight528.88 g/mol
Exact Mass527.14
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium bromide
SMILESCc1ccc(C(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.[Br-]
InChIInChI=1S/C21H30ClN7O2.BrH/c1-14-6-8-15(9-7-14)20(30)25-10-4-5-12-29(2,3)13-11-26-21(31)16-18(23)28-19(24)17(22)27-16;/h6-9H,4-5,10-13H2,1-3H3,(H5-,23,24,25,26,28,30,31);1H
InChIKeyDHUWDSPXOCJIME-UHFFFAOYSA-N
XLogP-1.38
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.88
LogP ≤ 5-1.38
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-[(4-methylbenzoyl)amino]butyl]azanium bromide?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium bromide (CID 57402000) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium bromide.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium bromide?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium bromide is Cc1ccc(C(=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-[(4-methylbenzoyl)amino]butyl]azanium bromide?
The InChIKey is DHUWDSPXOCJIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN7O2.BrH/c1-14-6-8-15(9-7-14)20(30)25-10-4-5-12-29(2,3)13-11-26-21(31)16-18(23)28-19(24)17(22)27-16;/h6-9H,4-5,10-13H2,1-3H3,(H5-,23,24,25,26,28,30,31);1H.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium bromide?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(4-methylbenzoyl)amino]butyl]azanium bromide has a molecular weight of 528.88 g/mol, XLogP of -1.38, 10 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-[(4-methylbenzoyl)amino]butyl]azanium bromide is sourced from PubChem (CID 57402000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).