[3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate

C21H24N6O6S2 — CID 54296024

IUPAC[3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate
SMILESCOOSc1cc(C(=O)N=C(N)N)ccc1Oc1ccc(S(=O)ONCCCc2cnc[nH]2)cc1
InChIInChI=1S/C21H24N6O6S2/c1-30-33-34-19-11-14(20(28)27-21(22)23)4-9-18(19)31-16-5-7-17(8-6-16)35(29)32-26-10-2-3-15-12-24-13-25-15/h4-9,11-13,26H,2-3,10H2,1H3,(H,24,25)(H4,22,23,27,28)
InChIKeySAVZHJIKXSCZIC-UHFFFAOYSA-N
MW520.59 g/mol
LogP2.38
Rot. Bonds13

About [3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate

[3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate (PubChem CID 54296024) has the molecular formula C21H24N6O6S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is [3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate.

Molecular Properties

Compound Name[3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate
PubChem CID54296024
Molecular FormulaC21H24N6O6S2
Molecular Weight520.59 g/mol
Exact Mass520.12
IUPAC Name[3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate
SMILESCOOSc1cc(C(=O)N=C(N)N)ccc1Oc1ccc(S(=O)ONCCCc2cnc[nH]2)cc1
InChIInChI=1S/C21H24N6O6S2/c1-30-33-34-19-11-14(20(28)27-21(22)23)4-9-18(19)31-16-5-7-17(8-6-16)35(29)32-26-10-2-3-15-12-24-13-25-15/h4-9,11-13,26H,2-3,10H2,1H3,(H,24,25)(H4,22,23,27,28)
InChIKeySAVZHJIKXSCZIC-UHFFFAOYSA-N
XLogP2.38
TPSA176.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate?
The IUPAC name of [3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate (CID 54296024) is [3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate.
What is the SMILES notation for [3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate?
The canonical SMILES for [3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate is COOSc1cc(C(=O)N=C(N)N)ccc1Oc1ccc(S(=O)ONCCCc2cnc[nH]2)cc1.
What is the InChIKey of [3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate?
The InChIKey is SAVZHJIKXSCZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O6S2/c1-30-33-34-19-11-14(20(28)27-21(22)23)4-9-18(19)31-16-5-7-17(8-6-16)35(29)32-26-10-2-3-15-12-24-13-25-15/h4-9,11-13,26H,2-3,10H2,1H3,(H,24,25)(H4,22,23,27,28).
What are the key properties of [3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate?
[3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate has a molecular weight of 520.59 g/mol, XLogP of 2.38, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-imidazol-5-yl)propylamino] 4-[4-(diaminomethylidenecarbamoyl)-2-methylperoxysulfanylphenoxy]benzenesulfinate is sourced from PubChem (CID 54296024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).