3,5-diamino-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide

C18H28BrClN8O — CID 73438193

IUPAC3,5-diamino-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide
SMILESCC(C)=CC[N+]12CCC(CC1)[C@H](/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)C2.[Br-]
InChIInChI=1S/C18H27ClN8O.BrH/c1-10(2)3-6-27-7-4-11(5-8-27)12(9-27)23-18(22)26-17(28)13-15(20)25-16(21)14(19)24-13;/h3,11-12H,4-9H2,1-2H3,(H6-,20,21,22,23,25,26,28);1H/t11?,12-,27?;/m1./s1
InChIKeyVXYMPCOZCKQFCA-RYAYPCCNSA-N
MW487.83 g/mol
LogP-2.08
Rot. Bonds4

About 3,5-diamino-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide

3,5-diamino-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide (PubChem CID 73438193) has the molecular formula C18H28BrClN8O and a molecular weight of 487.83 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide
PubChem CID73438193
Molecular FormulaC18H28BrClN8O
Molecular Weight487.83 g/mol
Exact Mass486.13
IUPAC Name3,5-diamino-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide
SMILESCC(C)=CC[N+]12CCC(CC1)[C@H](/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)C2.[Br-]
InChIInChI=1S/C18H27ClN8O.BrH/c1-10(2)3-6-27-7-4-11(5-8-27)12(9-27)23-18(22)26-17(28)13-15(20)25-16(21)14(19)24-13;/h3,11-12H,4-9H2,1-2H3,(H6-,20,21,22,23,25,26,28);1H/t11?,12-,27?;/m1./s1
InChIKeyVXYMPCOZCKQFCA-RYAYPCCNSA-N
XLogP-2.08
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.83
LogP ≤ 5-2.08
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': 'isolated_alkene', '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-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide (CID 73438193) is 3,5-diamino-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide is CC(C)=CC[N+]12CCC(CC1)[C@H](/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)C2.[Br-].
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide?
The InChIKey is VXYMPCOZCKQFCA-RYAYPCCNSA-N. The full InChI is InChI=1S/C18H27ClN8O.BrH/c1-10(2)3-6-27-7-4-11(5-8-27)12(9-27)23-18(22)26-17(28)13-15(20)25-16(21)14(19)24-13;/h3,11-12H,4-9H2,1-2H3,(H6-,20,21,22,23,25,26,28);1H/t11?,12-,27?;/m1./s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide?
3,5-diamino-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide has a molecular weight of 487.83 g/mol, XLogP of -2.08, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[(3S)-1-(3-methylbut-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide is sourced from PubChem (CID 73438193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).