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

C19H26BrCl2N7O2 — CID 57402028

IUPAC3-[(4-chlorobenzoyl)amino]propyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide
SMILESC[N+](C)(CCCNC(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
InChIInChI=1S/C19H25Cl2N7O2.BrH/c1-28(2,10-3-8-24-18(29)12-4-6-13(20)7-5-12)11-9-25-19(30)14-16(22)27-17(23)15(21)26-14;/h4-7H,3,8-11H2,1-2H3,(H5-,22,23,24,25,27,29,30);1H
InChIKeyGXYZZFBKSCQFJI-UHFFFAOYSA-N
MW535.27 g/mol
LogP-1.42
Rot. Bonds9

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

3-[(4-chlorobenzoyl)amino]propyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide (PubChem CID 57402028) has the molecular formula C19H26BrCl2N7O2 and a molecular weight of 535.27 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)amino]propyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide.

Molecular Properties

Compound Name3-[(4-chlorobenzoyl)amino]propyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide
PubChem CID57402028
Molecular FormulaC19H26BrCl2N7O2
Molecular Weight535.27 g/mol
Exact Mass533.07
IUPAC Name3-[(4-chlorobenzoyl)amino]propyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide
SMILESC[N+](C)(CCCNC(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
InChIInChI=1S/C19H25Cl2N7O2.BrH/c1-28(2,10-3-8-24-18(29)12-4-6-13(20)7-5-12)11-9-25-19(30)14-16(22)27-17(23)15(21)26-14;/h4-7H,3,8-11H2,1-2H3,(H5-,22,23,24,25,27,29,30);1H
InChIKeyGXYZZFBKSCQFJI-UHFFFAOYSA-N
XLogP-1.42
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.27
LogP ≤ 5-1.42
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 3-[(4-chlorobenzoyl)amino]propyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?
The IUPAC name of 3-[(4-chlorobenzoyl)amino]propyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide (CID 57402028) is 3-[(4-chlorobenzoyl)amino]propyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide.
What is the SMILES notation for 3-[(4-chlorobenzoyl)amino]propyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?
The canonical SMILES for 3-[(4-chlorobenzoyl)amino]propyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide is C[N+](C)(CCCNC(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-].
What is the InChIKey of 3-[(4-chlorobenzoyl)amino]propyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?
The InChIKey is GXYZZFBKSCQFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N7O2.BrH/c1-28(2,10-3-8-24-18(29)12-4-6-13(20)7-5-12)11-9-25-19(30)14-16(22)27-17(23)15(21)26-14;/h4-7H,3,8-11H2,1-2H3,(H5-,22,23,24,25,27,29,30);1H.
What are the key properties of 3-[(4-chlorobenzoyl)amino]propyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?
3-[(4-chlorobenzoyl)amino]propyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide has a molecular weight of 535.27 g/mol, XLogP of -1.42, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorobenzoyl)amino]propyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide is sourced from PubChem (CID 57402028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).