3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C20H26ClN8O+ — CID 90073426

IUPAC3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\[C@H]1C[N+]2(Cc3ccccc3)CCC1CC2)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H25ClN8O/c21-16-18(23)27-17(22)15(26-16)19(30)28-20(24)25-14-11-29(8-6-13(14)7-9-29)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H6-,22,23,24,25,27,28,30)/p+1/t13?,14-,29?/m0/s1
InChIKeyNTSROCSHFXTHDE-WEKWXWCPSA-O
MW429.94 g/mol
LogP1.15
Rot. Bonds4

About 3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 90073426) has the molecular formula C20H26ClN8O+ and a molecular weight of 429.94 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID90073426
Molecular FormulaC20H26ClN8O+
Molecular Weight429.94 g/mol
Exact Mass429.19
IUPAC Name3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\[C@H]1C[N+]2(Cc3ccccc3)CCC1CC2)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H25ClN8O/c21-16-18(23)27-17(22)15(26-16)19(30)28-20(24)25-14-11-29(8-6-13(14)7-9-29)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H6-,22,23,24,25,27,28,30)/p+1/t13?,14-,29?/m0/s1
InChIKeyNTSROCSHFXTHDE-WEKWXWCPSA-O
XLogP1.15
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.94
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 90073426) is 3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\[C@H]1C[N+]2(Cc3ccccc3)CCC1CC2)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is NTSROCSHFXTHDE-WEKWXWCPSA-O. The full InChI is InChI=1S/C20H25ClN8O/c21-16-18(23)27-17(22)15(26-16)19(30)28-20(24)25-14-11-29(8-6-13(14)7-9-29)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H6-,22,23,24,25,27,28,30)/p+1/t13?,14-,29?/m0/s1.
What are the key properties of 3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 429.94 g/mol, XLogP of 1.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 90073426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).