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

C19H28BrClN6O2 — CID 56951058

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[3-(4-methoxyphenyl)propyl]-dimethylazanium bromide
SMILESCOc1ccc(CCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.[Br-]
InChIInChI=1S/C19H27ClN6O2.BrH/c1-26(2,11-4-5-13-6-8-14(28-3)9-7-13)12-10-23-19(27)15-17(21)25-18(22)16(20)24-15;/h6-9H,4-5,10-12H2,1-3H3,(H4-,21,22,23,25,27);1H
InChIKeyIUKQOBIFMQLICK-UHFFFAOYSA-N
MW487.83 g/mol
LogP-1.25
Rot. Bonds9

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[3-(4-methoxyphenyl)propyl]-dimethylazanium bromide (PubChem CID 56951058) has the molecular formula C19H28BrClN6O2 and a molecular weight of 487.83 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[3-(4-methoxyphenyl)propyl]-dimethylazanium bromide.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[3-(4-methoxyphenyl)propyl]-dimethylazanium bromide
PubChem CID56951058
Molecular FormulaC19H28BrClN6O2
Molecular Weight487.83 g/mol
Exact Mass486.11
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[3-(4-methoxyphenyl)propyl]-dimethylazanium bromide
SMILESCOc1ccc(CCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.[Br-]
InChIInChI=1S/C19H27ClN6O2.BrH/c1-26(2,11-4-5-13-6-8-14(28-3)9-7-13)12-10-23-19(27)15-17(21)25-18(22)16(20)24-15;/h6-9H,4-5,10-12H2,1-3H3,(H4-,21,22,23,25,27);1H
InChIKeyIUKQOBIFMQLICK-UHFFFAOYSA-N
XLogP-1.25
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.83
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[3-(4-methoxyphenyl)propyl]-dimethylazanium bromide?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[3-(4-methoxyphenyl)propyl]-dimethylazanium bromide (CID 56951058) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[3-(4-methoxyphenyl)propyl]-dimethylazanium bromide.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[3-(4-methoxyphenyl)propyl]-dimethylazanium bromide?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[3-(4-methoxyphenyl)propyl]-dimethylazanium bromide is COc1ccc(CCC[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-[3-(4-methoxyphenyl)propyl]-dimethylazanium bromide?
The InChIKey is IUKQOBIFMQLICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6O2.BrH/c1-26(2,11-4-5-13-6-8-14(28-3)9-7-13)12-10-23-19(27)15-17(21)25-18(22)16(20)24-15;/h6-9H,4-5,10-12H2,1-3H3,(H4-,21,22,23,25,27);1H.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[3-(4-methoxyphenyl)propyl]-dimethylazanium bromide?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[3-(4-methoxyphenyl)propyl]-dimethylazanium bromide has a molecular weight of 487.83 g/mol, XLogP of -1.25, 9 rotatable bonds, 3 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-[3-(4-methoxyphenyl)propyl]-dimethylazanium bromide is sourced from PubChem (CID 56951058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).