2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide

C22H30ClN8O2+ — CID 126609218

IUPAC2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide
SMILESCCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)N(C)CCNC)cc21
InChIInChI=1S/C22H29ClN8O2/c1-5-30-15-8-7-14(22(33)29(4)10-9-25-3)11-16(15)31(6-2)18(30)13-27-21(32)19-20(24)26-12-17(23)28-19/h7-8,11-12,25H,5-6,9-10,13H2,1-4H3,(H2-,24,26,27,32)/p+1
InChIKeyFVDYNSSVVXOKFZ-UHFFFAOYSA-O
MW473.99 g/mol
LogP1.22
Rot. Bonds9

About 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide

2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide (PubChem CID 126609218) has the molecular formula C22H30ClN8O2+ and a molecular weight of 473.99 g/mol. Its IUPAC name is 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide.

Molecular Properties

Compound Name2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide
PubChem CID126609218
Molecular FormulaC22H30ClN8O2+
Molecular Weight473.99 g/mol
Exact Mass473.22
IUPAC Name2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide
SMILESCCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)N(C)CCNC)cc21
InChIInChI=1S/C22H29ClN8O2/c1-5-30-15-8-7-14(22(33)29(4)10-9-25-3)11-16(15)31(6-2)18(30)13-27-21(32)19-20(24)26-12-17(23)28-19/h7-8,11-12,25H,5-6,9-10,13H2,1-4H3,(H2-,24,26,27,32)/p+1
InChIKeyFVDYNSSVVXOKFZ-UHFFFAOYSA-O
XLogP1.22
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide?
The IUPAC name of 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide (CID 126609218) is 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide.
What is the SMILES notation for 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide?
The canonical SMILES for 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide is CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)N(C)CCNC)cc21.
What is the InChIKey of 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide?
The InChIKey is FVDYNSSVVXOKFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29ClN8O2/c1-5-30-15-8-7-14(22(33)29(4)10-9-25-3)11-16(15)31(6-2)18(30)13-27-21(32)19-20(24)26-12-17(23)28-19/h7-8,11-12,25H,5-6,9-10,13H2,1-4H3,(H2-,24,26,27,32)/p+1.
What are the key properties of 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide?
2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide has a molecular weight of 473.99 g/mol, XLogP of 1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-methyl-N-[2-(methylamino)ethyl]benzimidazol-1-ium-5-carboxamide is sourced from PubChem (CID 126609218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).