2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium

C21H31ClN7O2+ — CID 143907715

IUPAC2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium
SMILESCNc1nc(N)c(Cl)nc1C(=O)NCC[N+](C)(C)CCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H30ClN7O2/c1-14-6-8-15(9-7-14)20(30)25-10-5-12-29(3,4)13-11-26-21(31)16-19(24-2)28-18(23)17(22)27-16/h6-9H,5,10-13H2,1-4H3,(H4-,23,24,25,26,28,30,31)/p+1
InChIKeyRUEWXHPHJKJNAS-UHFFFAOYSA-O
MW448.98 g/mol
LogP1.69
Rot. Bonds10

About 2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium

2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium (PubChem CID 143907715) has the molecular formula C21H31ClN7O2+ and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium.

Molecular Properties

Compound Name2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium
PubChem CID143907715
Molecular FormulaC21H31ClN7O2+
Molecular Weight448.98 g/mol
Exact Mass448.22
IUPAC Name2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium
SMILESCNc1nc(N)c(Cl)nc1C(=O)NCC[N+](C)(C)CCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H30ClN7O2/c1-14-6-8-15(9-7-14)20(30)25-10-5-12-29(3,4)13-11-26-21(31)16-19(24-2)28-18(23)17(22)27-16/h6-9H,5,10-13H2,1-4H3,(H4-,23,24,25,26,28,30,31)/p+1
InChIKeyRUEWXHPHJKJNAS-UHFFFAOYSA-O
XLogP1.69
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 51.69
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-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium?
The IUPAC name of 2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium (CID 143907715) is 2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium.
What is the SMILES notation for 2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium?
The canonical SMILES for 2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium is CNc1nc(N)c(Cl)nc1C(=O)NCC[N+](C)(C)CCCNC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium?
The InChIKey is RUEWXHPHJKJNAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30ClN7O2/c1-14-6-8-15(9-7-14)20(30)25-10-5-12-29(3,4)13-11-26-21(31)16-19(24-2)28-18(23)17(22)27-16/h6-9H,5,10-13H2,1-4H3,(H4-,23,24,25,26,28,30,31)/p+1.
What are the key properties of 2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium?
2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium has a molecular weight of 448.98 g/mol, XLogP of 1.69, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium is sourced from PubChem (CID 143907715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).