3,5-diamino-N-[N'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C24H34ClN8O+ — CID 90073512

IUPAC3,5-diamino-N-[N'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCC(C)(C)c1ccc(C[N+]23CCC(CC2)[C@H](/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)C3)cc1
InChIInChI=1S/C24H33ClN8O/c1-24(2,3)16-6-4-14(5-7-16)12-33-10-8-15(9-11-33)17(13-33)29-23(28)32-22(34)18-20(26)31-21(27)19(25)30-18/h4-7,15,17H,8-13H2,1-3H3,(H6-,26,27,28,29,31,32,34)/p+1/t15?,17-,33?/m1/s1
InChIKeyHPFXNGXUDAWVSX-RDYHIJEUSA-O
MW486.04 g/mol
LogP2.45
Rot. Bonds4

About 3,5-diamino-N-[N'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 90073512) has the molecular formula C24H34ClN8O+ and a molecular weight of 486.04 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID90073512
Molecular FormulaC24H34ClN8O+
Molecular Weight486.04 g/mol
Exact Mass485.25
IUPAC Name3,5-diamino-N-[N'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCC(C)(C)c1ccc(C[N+]23CCC(CC2)[C@H](/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)C3)cc1
InChIInChI=1S/C24H33ClN8O/c1-24(2,3)16-6-4-14(5-7-16)12-33-10-8-15(9-11-33)17(13-33)29-23(28)32-22(34)18-20(26)31-21(27)19(25)30-18/h4-7,15,17H,8-13H2,1-3H3,(H6-,26,27,28,29,31,32,34)/p+1/t15?,17-,33?/m1/s1
InChIKeyHPFXNGXUDAWVSX-RDYHIJEUSA-O
XLogP2.45
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 52.45
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'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 90073512) is 3,5-diamino-N-[N'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CC(C)(C)c1ccc(C[N+]23CCC(CC2)[C@H](/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)C3)cc1.
What is the InChIKey of 3,5-diamino-N-[N'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is HPFXNGXUDAWVSX-RDYHIJEUSA-O. The full InChI is InChI=1S/C24H33ClN8O/c1-24(2,3)16-6-4-14(5-7-16)12-33-10-8-15(9-11-33)17(13-33)29-23(28)32-22(34)18-20(26)31-21(27)19(25)30-18/h4-7,15,17H,8-13H2,1-3H3,(H6-,26,27,28,29,31,32,34)/p+1/t15?,17-,33?/m1/s1.
What are the key properties of 3,5-diamino-N-[N'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 486.04 g/mol, XLogP of 2.45, 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'-[(3S)-1-[(4-tert-butylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 90073512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).