1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine

C25H21N3O2 — CID 23207505

IUPAC1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine
SMILES[H]/N=C(\N)N(c1ccc2cccc3c2c1CC3O)c1ccc2cccc3c2c1CC3O
InChIInChI=1S/C25H21N3O2/c26-25(27)28(19-9-7-13-3-1-5-15-21(29)11-17(19)23(13)15)20-10-8-14-4-2-6-16-22(30)12-18(20)24(14)16/h1-10,21-22,29-30H,11-12H2,(H3,26,27)
InChIKeyQCOMUWCERMRUQA-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.20
Rot. Bonds2

About 1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine

1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine (PubChem CID 23207505) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine.

Molecular Properties

Compound Name1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine
PubChem CID23207505
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine
SMILES[H]/N=C(\N)N(c1ccc2cccc3c2c1CC3O)c1ccc2cccc3c2c1CC3O
InChIInChI=1S/C25H21N3O2/c26-25(27)28(19-9-7-13-3-1-5-15-21(29)11-17(19)23(13)15)20-10-8-14-4-2-6-16-22(30)12-18(20)24(14)16/h1-10,21-22,29-30H,11-12H2,(H3,26,27)
InChIKeyQCOMUWCERMRUQA-UHFFFAOYSA-N
XLogP4.20
TPSA93.57 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 ≤ 54.20
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 1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine?
The IUPAC name of 1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine (CID 23207505) is 1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine.
What is the SMILES notation for 1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine?
The canonical SMILES for 1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine is [H]/N=C(\N)N(c1ccc2cccc3c2c1CC3O)c1ccc2cccc3c2c1CC3O.
What is the InChIKey of 1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine?
The InChIKey is QCOMUWCERMRUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c26-25(27)28(19-9-7-13-3-1-5-15-21(29)11-17(19)23(13)15)20-10-8-14-4-2-6-16-22(30)12-18(20)24(14)16/h1-10,21-22,29-30H,11-12H2,(H3,26,27).
What are the key properties of 1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine?
1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine has a molecular weight of 395.46 g/mol, XLogP of 4.20, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine is sourced from PubChem (CID 23207505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).