[amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium

C22H28N6O+2 — CID 172950964

IUPAC[amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium
SMILESCCC(=[NH2+])C/N=C(\C)c1ccc2oc3ccc(/C(C)=N/N/C(N)=[NH+]/C)cc3c2c1
InChIInChI=1S/C22H26N6O/c1-5-17(23)12-26-13(2)15-6-8-20-18(10-15)19-11-16(7-9-21(19)29-20)14(3)27-28-22(24)25-4/h6-11,23H,5,12H2,1-4H3,(H3,24,25,28)/p+2/b23-17?,26-13+,27-14+
InChIKeyHDWRVEVMHGSERP-FUOJLEECSA-P
MW392.51 g/mol
LogP0.34
Rot. Bonds6

About [amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium

[amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium (PubChem CID 172950964) has the molecular formula C22H28N6O+2 and a molecular weight of 392.51 g/mol. Its IUPAC name is [amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium.

Molecular Properties

Compound Name[amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium
PubChem CID172950964
Molecular FormulaC22H28N6O+2
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name[amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium
SMILESCCC(=[NH2+])C/N=C(\C)c1ccc2oc3ccc(/C(C)=N/N/C(N)=[NH+]/C)cc3c2c1
InChIInChI=1S/C22H26N6O/c1-5-17(23)12-26-13(2)15-6-8-20-18(10-15)19-11-16(7-9-21(19)29-20)14(3)27-28-22(24)25-4/h6-11,23H,5,12H2,1-4H3,(H3,24,25,28)/p+2/b23-17?,26-13+,27-14+
InChIKeyHDWRVEVMHGSERP-FUOJLEECSA-P
XLogP0.34
TPSA115.47 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium?
The IUPAC name of [amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium (CID 172950964) is [amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium.
What is the SMILES notation for [amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium?
The canonical SMILES for [amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium is CCC(=[NH2+])C/N=C(\C)c1ccc2oc3ccc(/C(C)=N/N/C(N)=[NH+]/C)cc3c2c1.
What is the InChIKey of [amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium?
The InChIKey is HDWRVEVMHGSERP-FUOJLEECSA-P. The full InChI is InChI=1S/C22H26N6O/c1-5-17(23)12-26-13(2)15-6-8-20-18(10-15)19-11-16(7-9-21(19)29-20)14(3)27-28-22(24)25-4/h6-11,23H,5,12H2,1-4H3,(H3,24,25,28)/p+2/b23-17?,26-13+,27-14+.
What are the key properties of [amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium?
[amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium has a molecular weight of 392.51 g/mol, XLogP of 0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(2E)-2-[1-[8-[N-(2-azaniumylidenebutyl)-C-methylcarbonimidoyl]dibenzofuran-2-yl]ethylidene]hydrazinyl]methylidene]-methylazanium is sourced from PubChem (CID 172950964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).