9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate

C36H46N6O5 — CID 156628746

About 9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate

9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate (PubChem CID 156628746) has the molecular formula C36H46N6O5 and a molecular weight of 642.80 g/mol. Its IUPAC name is 9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate.

Molecular Properties

• Compound Name: 9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate
• PubChem CID: 156628746
• Molecular Formula: C36H46N6O5
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.35
• IUPAC Name: 9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate
• SMILES: C=CC(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(OCCCCCCCCCOC(=O)CC)cn3)c(C)c2)cc1
• InChI: InChI=1S/C36H46N6O5/c1-5-35(43)46-24-13-11-9-7-8-10-12-23-45-32-19-21-34(37-27-32)41-40-33-20-16-30(26-28(33)3)39-38-29-14-17-31(18-15-29)42(4)22-25-47-36(44)6-2/h6,14-21,26-27H,2,5,7-13,22-25H2,1,3-4H3/b39-38+,41-40+
• InChIKey: WOKGFZLNIJRFQI-VJETXLNASA-N
• XLogP: 9.45
• TPSA: 127.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate?

The IUPAC name of 9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate (CID 156628746) is 9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate.

What is the SMILES notation for 9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate?

The canonical SMILES for 9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate is C=CC(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(OCCCCCCCCCOC(=O)CC)cn3)c(C)c2)cc1.

What is the InChIKey of 9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate?

The InChIKey is WOKGFZLNIJRFQI-VJETXLNASA-N. The full InChI is InChI=1S/C36H46N6O5/c1-5-35(43)46-24-13-11-9-7-8-10-12-23-45-32-19-21-34(37-27-32)41-40-33-20-16-30(26-28(33)3)39-38-29-14-17-31(18-15-29)42(4)22-25-47-36(44)6-2/h6,14-21,26-27H,2,5,7-13,22-25H2,1,3-4H3/b39-38+,41-40+.

What are the key properties of 9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate?

9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate has a molecular weight of 642.80 g/mol, XLogP of 9.45, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate is sourced from PubChem (CID 156628746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).