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

C23H31BrClN9O2 — CID 73438145

IUPAC3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-(ethylamino)-2-oxo-1-phenylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide
SMILESCCNC(=O)C(c1ccccc1)[N+]12CCC(CC1)[C@H](/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)C2.[Br-]
InChIInChI=1S/C23H30ClN9O2.BrH/c1-2-28-22(35)17(14-6-4-3-5-7-14)33-10-8-13(9-11-33)15(12-33)29-23(27)32-21(34)16-19(25)31-20(26)18(24)30-16;/h3-7,13,15,17H,2,8-12H2,1H3,(H7-,25,26,27,28,29,31,32,34,35);1H/t13?,15-,17?,33?;/m1./s1
InChIKeyLQQICSIFOBNDAH-ONUBLUPWSA-N
MW580.92 g/mol
LogP-2.17
Rot. Bonds6

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

3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-(ethylamino)-2-oxo-1-phenylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide (PubChem CID 73438145) has the molecular formula C23H31BrClN9O2 and a molecular weight of 580.92 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-(ethylamino)-2-oxo-1-phenylethyl]-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-[2-(ethylamino)-2-oxo-1-phenylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide
PubChem CID73438145
Molecular FormulaC23H31BrClN9O2
Molecular Weight580.92 g/mol
Exact Mass579.15
IUPAC Name3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-(ethylamino)-2-oxo-1-phenylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide
SMILESCCNC(=O)C(c1ccccc1)[N+]12CCC(CC1)[C@H](/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)C2.[Br-]
InChIInChI=1S/C23H30ClN9O2.BrH/c1-2-28-22(35)17(14-6-4-3-5-7-14)33-10-8-13(9-11-33)15(12-33)29-23(27)32-21(34)16-19(25)31-20(26)18(24)30-16;/h3-7,13,15,17H,2,8-12H2,1H3,(H7-,25,26,27,28,29,31,32,34,35);1H/t13?,15-,17?,33?;/m1./s1
InChIKeyLQQICSIFOBNDAH-ONUBLUPWSA-N
XLogP-2.17
TPSA174.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.92
LogP ≤ 5-2.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-6-chloro-N-[N'-[(3S)-1-[2-(ethylamino)-2-oxo-1-phenylethyl]-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-[2-(ethylamino)-2-oxo-1-phenylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide (CID 73438145) is 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-(ethylamino)-2-oxo-1-phenylethyl]-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-[2-(ethylamino)-2-oxo-1-phenylethyl]-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-[2-(ethylamino)-2-oxo-1-phenylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide is CCNC(=O)C(c1ccccc1)[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-[2-(ethylamino)-2-oxo-1-phenylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide?
The InChIKey is LQQICSIFOBNDAH-ONUBLUPWSA-N. The full InChI is InChI=1S/C23H30ClN9O2.BrH/c1-2-28-22(35)17(14-6-4-3-5-7-14)33-10-8-13(9-11-33)15(12-33)29-23(27)32-21(34)16-19(25)31-20(26)18(24)30-16;/h3-7,13,15,17H,2,8-12H2,1H3,(H7-,25,26,27,28,29,31,32,34,35);1H/t13?,15-,17?,33?;/m1./s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-(ethylamino)-2-oxo-1-phenylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide?
3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-(ethylamino)-2-oxo-1-phenylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide has a molecular weight of 580.92 g/mol, XLogP of -2.17, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-(ethylamino)-2-oxo-1-phenylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide bromide is sourced from PubChem (CID 73438145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).