methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C34H46N2O7 — CID 172962445

About methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 172962445) has the molecular formula C34H46N2O7 and a molecular weight of 594.75 g/mol. Its IUPAC name is methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 172962445
• Molecular Formula: C34H46N2O7
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.33
• IUPAC Name: methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C.C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C)cc3/C(C)=N/NC)CC2)cc1
• InChI: InChI=1S/C33H42N2O7.CH4/c1-5-31(36)40-21-9-7-6-8-20-39-27-15-17-28(18-16-27)41-32(37)25-11-13-26(14-12-25)33(38)42-30-19-10-23(2)22-29(30)24(3)35-34-4;/h5,10,15-19,22,25-26,34H,1,6-9,11-14,20-21H2,2-4H3;1H4/b35-24+
• InChIKey: VRWAPVSCNQOCFT-DYICZVFTSA-N
• XLogP: 6.56
• TPSA: 112.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 172962445) is methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is C.C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C)cc3/C(C)=N/NC)CC2)cc1.

What is the InChIKey of methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is VRWAPVSCNQOCFT-DYICZVFTSA-N. The full InChI is InChI=1S/C33H42N2O7.CH4/c1-5-31(36)40-21-9-7-6-8-20-39-27-15-17-28(18-16-27)41-32(37)25-11-13-26(14-12-25)33(38)42-30-19-10-23(2)22-29(30)24(3)35-34-4;/h5,10,15-19,22,25-26,34H,1,6-9,11-14,20-21H2,2-4H3;1H4/b35-24+;.

What are the key properties of methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 594.75 g/mol, XLogP of 6.56, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 172962445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).