1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine

C25H21N3O2 — CID 18751576

IUPAC1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine
SMILESN/C(=N\c1ccc2c3c(cccc13)C(O)C2)Nc1ccc2c3c(cccc13)C(O)C2
InChIInChI=1S/C25H21N3O2/c26-25(27-19-9-7-13-11-21(29)17-5-1-3-15(19)23(13)17)28-20-10-8-14-12-22(30)18-6-2-4-16(20)24(14)18/h1-10,21-22,29-30H,11-12H2,(H3,26,27,28)
InChIKeyOIKZLNCFEOJNNC-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.23
Rot. Bonds2

About 1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine

1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine (PubChem CID 18751576) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine.

Molecular Properties

Compound Name1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine
PubChem CID18751576
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine
SMILESN/C(=N\c1ccc2c3c(cccc13)C(O)C2)Nc1ccc2c3c(cccc13)C(O)C2
InChIInChI=1S/C25H21N3O2/c26-25(27-19-9-7-13-11-21(29)17-5-1-3-15(19)23(13)17)28-20-10-8-14-12-22(30)18-6-2-4-16(20)24(14)18/h1-10,21-22,29-30H,11-12H2,(H3,26,27,28)
InChIKeyOIKZLNCFEOJNNC-UHFFFAOYSA-N
XLogP4.23
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine?
The IUPAC name of 1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine (CID 18751576) is 1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine.
What is the SMILES notation for 1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine?
The canonical SMILES for 1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine is N/C(=N\c1ccc2c3c(cccc13)C(O)C2)Nc1ccc2c3c(cccc13)C(O)C2.
What is the InChIKey of 1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine?
The InChIKey is OIKZLNCFEOJNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c26-25(27-19-9-7-13-11-21(29)17-5-1-3-15(19)23(13)17)28-20-10-8-14-12-22(30)18-6-2-4-16(20)24(14)18/h1-10,21-22,29-30H,11-12H2,(H3,26,27,28).
What are the key properties of 1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine?
1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine has a molecular weight of 395.46 g/mol, XLogP of 4.23, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine is sourced from PubChem (CID 18751576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).