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

C22H33ClN7O2+ — CID 57402002

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium
SMILESCc1ccc(CC(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C22H32ClN7O2/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)/p+1
InChIKeyZCUVPDONCFDXLI-UHFFFAOYSA-O
MW463.01 g/mol
LogP1.55
Rot. Bonds11

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium (PubChem CID 57402002) has the molecular formula C22H33ClN7O2+ and a molecular weight of 463.01 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.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium
PubChem CID57402002
Molecular FormulaC22H33ClN7O2+
Molecular Weight463.01 g/mol
Exact Mass462.24
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium
SMILESCc1ccc(CC(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C22H32ClN7O2/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)/p+1
InChIKeyZCUVPDONCFDXLI-UHFFFAOYSA-O
XLogP1.55
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.01
LogP ≤ 51.55
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?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium (CID 57402002) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium.
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?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium is Cc1ccc(CC(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium?
The InChIKey is ZCUVPDONCFDXLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32ClN7O2/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)/p+1.
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?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-methylphenyl)acetyl]amino]butyl]azanium has a molecular weight of 463.01 g/mol, XLogP of 1.55, 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 is sourced from PubChem (CID 57402002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).