[2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium

C39H44NO10+ — CID 145121828

About [2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium

[2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium (PubChem CID 145121828) has the molecular formula C39H44NO10+ and a molecular weight of 686.78 g/mol. Its IUPAC name is [2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium.

Molecular Properties

• Compound Name: [2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium
• PubChem CID: 145121828
• Molecular Formula: C39H44NO10+
• Molecular Weight: 686.78 g/mol
• Exact Mass: 686.30
• IUPAC Name: [2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium
• SMILES: C=CC(=O)OCC(CCCCOc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OC(C)(C)C)cc3)cc2C=[NH2+])cc1)OC(=O)C=C
• InChI: InChI=1S/C39H43NO10/c1-6-35(41)47-26-33(48-36(42)7-2)10-8-9-22-45-31-16-12-29(13-17-31)38(44)49-34-20-11-27(24-30(34)25-40)21-23-46-37(43)28-14-18-32(19-15-28)50-39(3,4)5/h6-7,11-20,24-25,33,40H,1-2,8-10,21-23,26H2,3-5H3/p+1
• InChIKey: CQOOPYKGSSUGKM-UHFFFAOYSA-O
• XLogP: 5.04
• TPSA: 149.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.78
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium?

The IUPAC name of [2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium (CID 145121828) is [2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium.

What is the SMILES notation for [2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium?

The canonical SMILES for [2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium is C=CC(=O)OCC(CCCCOc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OC(C)(C)C)cc3)cc2C=[NH2+])cc1)OC(=O)C=C.

What is the InChIKey of [2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium?

The InChIKey is CQOOPYKGSSUGKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H43NO10/c1-6-35(41)47-26-33(48-36(42)7-2)10-8-9-22-45-31-16-12-29(13-17-31)38(44)49-34-20-11-27(24-30(34)25-40)21-23-46-37(43)28-14-18-32(19-15-28)50-39(3,4)5/h6-7,11-20,24-25,33,40H,1-2,8-10,21-23,26H2,3-5H3/p+1.

What are the key properties of [2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium?

[2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium has a molecular weight of 686.78 g/mol, XLogP of 5.04, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium is sourced from PubChem (CID 145121828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).