3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol

C33H34N6O2 — CID 147544424

IUPAC3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol
SMILESCC1(CCCO)Nc2cccc3c(/N=N/c4ccc(/N=N/C5C=CC(CCO)=CC5)c5ccccc45)ccc(c23)N1
InChIInChI=1S/C33H34N6O2/c1-33(19-5-20-40)34-30-9-4-8-26-29(16-17-31(35-33)32(26)30)39-38-28-15-14-27(24-6-2-3-7-25(24)28)37-36-23-12-10-22(11-13-23)18-21-41/h2-4,6-12,14-17,23,34-35,40-41H,5,13,18-21H2,1H3/b37-36+,39-38+
InChIKeyFPNXNBLMKHIUEY-DVQJGIKISA-N
MW546.68 g/mol
LogP8.46
Rot. Bonds9

About 3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol

3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol (PubChem CID 147544424) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol
PubChem CID147544424
Molecular FormulaC33H34N6O2
Molecular Weight546.68 g/mol
Exact Mass546.27
IUPAC Name3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol
SMILESCC1(CCCO)Nc2cccc3c(/N=N/c4ccc(/N=N/C5C=CC(CCO)=CC5)c5ccccc45)ccc(c23)N1
InChIInChI=1S/C33H34N6O2/c1-33(19-5-20-40)34-30-9-4-8-26-29(16-17-31(35-33)32(26)30)39-38-28-15-14-27(24-6-2-3-7-25(24)28)37-36-23-12-10-22(11-13-23)18-21-41/h2-4,6-12,14-17,23,34-35,40-41H,5,13,18-21H2,1H3/b37-36+,39-38+
InChIKeyFPNXNBLMKHIUEY-DVQJGIKISA-N
XLogP8.46
TPSA113.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 58.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol?
The IUPAC name of 3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol (CID 147544424) is 3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol is CC1(CCCO)Nc2cccc3c(/N=N/c4ccc(/N=N/C5C=CC(CCO)=CC5)c5ccccc45)ccc(c23)N1.
What is the InChIKey of 3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol?
The InChIKey is FPNXNBLMKHIUEY-DVQJGIKISA-N. The full InChI is InChI=1S/C33H34N6O2/c1-33(19-5-20-40)34-30-9-4-8-26-29(16-17-31(35-33)32(26)30)39-38-28-15-14-27(24-6-2-3-7-25(24)28)37-36-23-12-10-22(11-13-23)18-21-41/h2-4,6-12,14-17,23,34-35,40-41H,5,13,18-21H2,1H3/b37-36+,39-38+.
What are the key properties of 3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol?
3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol has a molecular weight of 546.68 g/mol, XLogP of 8.46, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[[4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-2-methyl-1,3-dihydroperimidin-2-yl]propan-1-ol is sourced from PubChem (CID 147544424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).