2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol

C32H29N7O3 — CID 163602814

About 2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol

2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol (PubChem CID 163602814) has the molecular formula C32H29N7O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is 2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol
• PubChem CID: 163602814
• Molecular Formula: C32H29N7O3
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.23
• IUPAC Name: 2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol
• SMILES: CC1(CCO)Nc2cccc3c(/N=N/c4ccc(/N=N/c5ccc(CC[N+](=O)[O-])cc5)c5ccccc45)ccc(c23)N1
• InChI: InChI=1S/C32H29N7O3/c1-32(18-20-40)33-29-8-4-7-25-28(15-16-30(34-32)31(25)29)38-37-27-14-13-26(23-5-2-3-6-24(23)27)36-35-22-11-9-21(10-12-22)17-19-39(41)42/h2-16,33-34,40H,17-20H2,1H3/b36-35+,38-37+
• InChIKey: GZCXQIUJVLSJKA-JKWOPUAESA-N
• XLogP: 8.58
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol?

The IUPAC name of 2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol (CID 163602814) is 2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol.

What is the SMILES notation for 2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol?

The canonical SMILES for 2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol is CC1(CCO)Nc2cccc3c(/N=N/c4ccc(/N=N/c5ccc(CC[N+](=O)[O-])cc5)c5ccccc45)ccc(c23)N1.

What is the InChIKey of 2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol?

The InChIKey is GZCXQIUJVLSJKA-JKWOPUAESA-N. The full InChI is InChI=1S/C32H29N7O3/c1-32(18-20-40)33-29-8-4-7-25-28(15-16-30(34-32)31(25)29)38-37-27-14-13-26(23-5-2-3-6-24(23)27)36-35-22-11-9-21(10-12-22)17-19-39(41)42/h2-16,33-34,40H,17-20H2,1H3/b36-35+,38-37+.

What are the key properties of 2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol?

2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol has a molecular weight of 559.63 g/mol, XLogP of 8.58, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol is sourced from PubChem (CID 163602814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).