3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol

C16H20N2O4 — CID 101426207

IUPAC3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol
SMILESOC1=CC(/C=N/CC/N=C/C2C=C(O)C=CC2O)C(O)C=C1
InChIInChI=1S/C16H20N2O4/c19-13-1-3-15(21)11(7-13)9-17-5-6-18-10-12-8-14(20)2-4-16(12)22/h1-4,7-12,15-16,19-22H,5-6H2/b17-9+,18-10+
InChIKeyYNZAAHVGIYCNNM-BEQMOXJMSA-N
MW304.35 g/mol
LogP1.11
Rot. Bonds5

About 3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol

3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol (PubChem CID 101426207) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol
PubChem CID101426207
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol
SMILESOC1=CC(/C=N/CC/N=C/C2C=C(O)C=CC2O)C(O)C=C1
InChIInChI=1S/C16H20N2O4/c19-13-1-3-15(21)11(7-13)9-17-5-6-18-10-12-8-14(20)2-4-16(12)22/h1-4,7-12,15-16,19-22H,5-6H2/b17-9+,18-10+
InChIKeyYNZAAHVGIYCNNM-BEQMOXJMSA-N
XLogP1.11
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol (CID 101426207) is 3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol is OC1=CC(/C=N/CC/N=C/C2C=C(O)C=CC2O)C(O)C=C1.
What is the InChIKey of 3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol?
The InChIKey is YNZAAHVGIYCNNM-BEQMOXJMSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-13-1-3-15(21)11(7-13)9-17-5-6-18-10-12-8-14(20)2-4-16(12)22/h1-4,7-12,15-16,19-22H,5-6H2/b17-9+,18-10+.
What are the key properties of 3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol?
3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol has a molecular weight of 304.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,6-dihydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 101426207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).