1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol

C29H32N2O4+2 — CID 4225708

IUPAC1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol
SMILESOc1ccccc1C[NH+]1CC[NH+](Cc2ccccc2O)C1c1c(O)ccc2oc3c(c12)CCCC3
InChIInChI=1S/C29H30N2O4/c32-22-10-4-1-7-19(22)17-30-15-16-31(18-20-8-2-5-11-23(20)33)29(30)28-24(34)13-14-26-27(28)21-9-3-6-12-25(21)35-26/h1-2,4-5,7-8,10-11,13-14,29,32-34H,3,6,9,12,15-18H2/p+2
InChIKeyUJTRVSASVXAHQX-UHFFFAOYSA-P
MW472.59 g/mol
LogP2.61
Rot. Bonds5

About 1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol

1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol (PubChem CID 4225708) has the molecular formula C29H32N2O4+2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol.

Molecular Properties

Compound Name1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol
PubChem CID4225708
Molecular FormulaC29H32N2O4+2
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol
SMILESOc1ccccc1C[NH+]1CC[NH+](Cc2ccccc2O)C1c1c(O)ccc2oc3c(c12)CCCC3
InChIInChI=1S/C29H30N2O4/c32-22-10-4-1-7-19(22)17-30-15-16-31(18-20-8-2-5-11-23(20)33)29(30)28-24(34)13-14-26-27(28)21-9-3-6-12-25(21)35-26/h1-2,4-5,7-8,10-11,13-14,29,32-34H,3,6,9,12,15-18H2/p+2
InChIKeyUJTRVSASVXAHQX-UHFFFAOYSA-P
XLogP2.61
TPSA82.71 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol?
The IUPAC name of 1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol (CID 4225708) is 1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol.
What is the SMILES notation for 1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol?
The canonical SMILES for 1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol is Oc1ccccc1C[NH+]1CC[NH+](Cc2ccccc2O)C1c1c(O)ccc2oc3c(c12)CCCC3.
What is the InChIKey of 1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol?
The InChIKey is UJTRVSASVXAHQX-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H30N2O4/c32-22-10-4-1-7-19(22)17-30-15-16-31(18-20-8-2-5-11-23(20)33)29(30)28-24(34)13-14-26-27(28)21-9-3-6-12-25(21)35-26/h1-2,4-5,7-8,10-11,13-14,29,32-34H,3,6,9,12,15-18H2/p+2.
What are the key properties of 1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol?
1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol has a molecular weight of 472.59 g/mol, XLogP of 2.61, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis[(2-hydroxyphenyl)methyl]imidazolidine-1,3-diium-2-yl]-6,7,8,9-tetrahydrodibenzofuran-2-ol is sourced from PubChem (CID 4225708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).