[3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium

C22H25N6O2S+ — CID 90730892

IUPAC[3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium
SMILES[H]/N=C(/c1nc(-c2ccc(SCCN(C)C)cc2)cnc1N)[N+](=O)c1ccc(OC)cc1
InChIInChI=1S/C22H25N6O2S/c1-27(2)12-13-31-18-10-4-15(5-11-18)19-14-25-21(23)20(26-19)22(24)28(29)16-6-8-17(30-3)9-7-16/h4-11,14,24H,12-13H2,1-3H3,(H2,23,25)/q+1/b24-22-
InChIKeyMNZJOKPIWMRBCG-GYHWCHFESA-N
MW437.55 g/mol
LogP3.82
Rot. Bonds8

About [3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium

[3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium (PubChem CID 90730892) has the molecular formula C22H25N6O2S+ and a molecular weight of 437.55 g/mol. Its IUPAC name is [3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium.

Molecular Properties

Compound Name[3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium
PubChem CID90730892
Molecular FormulaC22H25N6O2S+
Molecular Weight437.55 g/mol
Exact Mass437.18
IUPAC Name[3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium
SMILES[H]/N=C(/c1nc(-c2ccc(SCCN(C)C)cc2)cnc1N)[N+](=O)c1ccc(OC)cc1
InChIInChI=1S/C22H25N6O2S/c1-27(2)12-13-31-18-10-4-15(5-11-18)19-14-25-21(23)20(26-19)22(24)28(29)16-6-8-17(30-3)9-7-16/h4-11,14,24H,12-13H2,1-3H3,(H2,23,25)/q+1/b24-22-
InChIKeyMNZJOKPIWMRBCG-GYHWCHFESA-N
XLogP3.82
TPSA108.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium?
The IUPAC name of [3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium (CID 90730892) is [3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium.
What is the SMILES notation for [3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium?
The canonical SMILES for [3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium is [H]/N=C(/c1nc(-c2ccc(SCCN(C)C)cc2)cnc1N)[N+](=O)c1ccc(OC)cc1.
What is the InChIKey of [3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium?
The InChIKey is MNZJOKPIWMRBCG-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25N6O2S/c1-27(2)12-13-31-18-10-4-15(5-11-18)19-14-25-21(23)20(26-19)22(24)28(29)16-6-8-17(30-3)9-7-16/h4-11,14,24H,12-13H2,1-3H3,(H2,23,25)/q+1/b24-22-.
What are the key properties of [3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium?
[3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium has a molecular weight of 437.55 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium is sourced from PubChem (CID 90730892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).