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

C40H45N7O2 — CID 177106179

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

2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(propan-2-ylamino)hexanoate (PubChem CID 177106179) has the molecular formula C40H45N7O2 and a molecular weight of 655.85 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-(propan-2-ylamino)hexanoate.

Molecular Properties

• Compound Name: 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(propan-2-ylamino)hexanoate
• PubChem CID: 177106179
• Molecular Formula: C40H45N7O2
• Molecular Weight: 655.85 g/mol
• Exact Mass: 655.36
• IUPAC Name: 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(propan-2-ylamino)hexanoate
• SMILES: CC(C)NCCCCCC(=O)OCCc1ccc(/N=N/c2ccc(/N=N/c3ccc4c5c(cccc35)NC(C)(C)N4)c3ccccc23)cc1
• InChI: InChI=1S/C40H45N7O2/c1-27(2)41-25-9-5-6-15-38(48)49-26-24-28-16-18-29(19-17-28)44-45-33-20-21-34(31-12-8-7-11-30(31)33)46-47-35-22-23-37-39-32(35)13-10-14-36(39)42-40(3,4)43-37/h7-8,10-14,16-23,27,41-43H,5-6,9,15,24-26H2,1-4H3/b45-44+,47-46+
• InChIKey: FXXAYNDEKJJWOM-SWHLYJMESA-N
• XLogP: 11.04
• TPSA: 111.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.85
LogP ≤ 5	11.04
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-(propan-2-ylamino)hexanoate?

The IUPAC name of 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(propan-2-ylamino)hexanoate (CID 177106179) is 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(propan-2-ylamino)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-(propan-2-ylamino)hexanoate?

The canonical SMILES for 2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(propan-2-ylamino)hexanoate is CC(C)NCCCCCC(=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-(propan-2-ylamino)hexanoate?

The InChIKey is FXXAYNDEKJJWOM-SWHLYJMESA-N. The full InChI is InChI=1S/C40H45N7O2/c1-27(2)41-25-9-5-6-15-38(48)49-26-24-28-16-18-29(19-17-28)44-45-33-20-21-34(31-12-8-7-11-30(31)33)46-47-35-22-23-37-39-32(35)13-10-14-36(39)42-40(3,4)43-37/h7-8,10-14,16-23,27,41-43H,5-6,9,15,24-26H2,1-4H3/b45-44+,47-46+.

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-(propan-2-ylamino)hexanoate?

2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(propan-2-ylamino)hexanoate has a molecular weight of 655.85 g/mol, XLogP of 11.04, 14 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-(propan-2-ylamino)hexanoate is sourced from PubChem (CID 177106179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).