2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate

C38H41N7O2 — CID 171843319

About 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate

2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate (PubChem CID 171843319) has the molecular formula C38H41N7O2 and a molecular weight of 627.79 g/mol. Its IUPAC name is 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate.

Molecular Properties

• Compound Name: 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate
• PubChem CID: 171843319
• Molecular Formula: C38H41N7O2
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.33
• IUPAC Name: 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate
• SMILES: CNCCCCCC(=O)OCCc1ccc(/N=N/c2ccc(/N=N/c3ccc4c5c(cccc35)NC(C)(C)N4)c3ccccc23)cc1
• InChI: InChI=1S/C38H41N7O2/c1-38(2)40-34-13-9-12-30-33(21-22-35(41-38)37(30)34)45-44-32-20-19-31(28-10-6-7-11-29(28)32)43-42-27-17-15-26(16-18-27)23-25-47-36(46)14-5-4-8-24-39-3/h6-7,9-13,15-22,39-41H,4-5,8,14,23-25H2,1-3H3/b43-42+,45-44+
• InChIKey: XBNMIOFKZMWGHI-NITPHVIHSA-N
• XLogP: 10.26
• TPSA: 111.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	10.26
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate?

The IUPAC name of 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate (CID 171843319) is 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate.

What is the SMILES notation for 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate?

The canonical SMILES for 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate is CNCCCCCC(=O)OCCc1ccc(/N=N/c2ccc(/N=N/c3ccc4c5c(cccc35)NC(C)(C)N4)c3ccccc23)cc1.

What is the InChIKey of 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate?

The InChIKey is XBNMIOFKZMWGHI-NITPHVIHSA-N. The full InChI is InChI=1S/C38H41N7O2/c1-38(2)40-34-13-9-12-30-33(21-22-35(41-38)37(30)34)45-44-32-20-19-31(28-10-6-7-11-29(28)32)43-42-27-17-15-26(16-18-27)23-25-47-36(46)14-5-4-8-24-39-3/h6-7,9-13,15-22,39-41H,4-5,8,14,23-25H2,1-3H3/b43-42+,45-44+.

What are the key properties of 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate?

2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate has a molecular weight of 627.79 g/mol, XLogP of 10.26, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate is sourced from PubChem (CID 171843319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).