3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide

C18H20N6O2 — CID 137348887

IUPAC3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(/C=N/CC/N=C/c2cc(/C(N)=N/[H])ccc2O)c1
InChIInChI=1S/C18H20N6O2/c19-17(20)11-1-3-15(25)13(7-11)9-23-5-6-24-10-14-8-12(18(21)22)2-4-16(14)26/h1-4,7-10,25-26H,5-6H2,(H3,19,20)(H3,21,22)/b23-9+,24-10+
InChIKeyYUJGWDWOHQDFJV-WDBPGAOMSA-N
MW352.40 g/mol
LogP1.20
Rot. Bonds7

About 3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide

3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide (PubChem CID 137348887) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide
PubChem CID137348887
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(/C=N/CC/N=C/c2cc(/C(N)=N/[H])ccc2O)c1
InChIInChI=1S/C18H20N6O2/c19-17(20)11-1-3-15(25)13(7-11)9-23-5-6-24-10-14-8-12(18(21)22)2-4-16(14)26/h1-4,7-10,25-26H,5-6H2,(H3,19,20)(H3,21,22)/b23-9+,24-10+
InChIKeyYUJGWDWOHQDFJV-WDBPGAOMSA-N
XLogP1.20
TPSA164.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide (CID 137348887) is 3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(O)c(/C=N/CC/N=C/c2cc(/C(N)=N/[H])ccc2O)c1.
What is the InChIKey of 3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide?
The InChIKey is YUJGWDWOHQDFJV-WDBPGAOMSA-N. The full InChI is InChI=1S/C18H20N6O2/c19-17(20)11-1-3-15(25)13(7-11)9-23-5-6-24-10-14-8-12(18(21)22)2-4-16(14)26/h1-4,7-10,25-26H,5-6H2,(H3,19,20)(H3,21,22)/b23-9+,24-10+.
What are the key properties of 3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide?
3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide has a molecular weight of 352.40 g/mol, XLogP of 1.20, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-carbamimidoyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxybenzenecarboximidamide is sourced from PubChem (CID 137348887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).