[3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate

C31H48N2O4 — CID 25177095

About [3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate

[3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate (PubChem CID 25177095) has the molecular formula C31H48N2O4 and a molecular weight of 512.74 g/mol. Its IUPAC name is [3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate.

Molecular Properties

• Compound Name: [3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate
• PubChem CID: 25177095
• Molecular Formula: C31H48N2O4
• Molecular Weight: 512.74 g/mol
• Exact Mass: 512.36
• IUPAC Name: [3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate
• SMILES: C=C(C)C1CCC(C)=CC1c1c(OC(=O)CCN(C)C)cc(CCCCC)cc1OC(=O)CCN(C)C
• InChI: InChI=1S/C31H48N2O4/c1-9-10-11-12-24-20-27(36-29(34)15-17-32(5)6)31(26-19-23(4)13-14-25(26)22(2)3)28(21-24)37-30(35)16-18-33(7)8/h19-21,25-26H,2,9-18H2,1,3-8H3
• InChIKey: MHZTZBIXJSPQOB-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate?

The IUPAC name of [3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate (CID 25177095) is [3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate.

What is the SMILES notation for [3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate?

The canonical SMILES for [3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate is C=C(C)C1CCC(C)=CC1c1c(OC(=O)CCN(C)C)cc(CCCCC)cc1OC(=O)CCN(C)C.

What is the InChIKey of [3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate?

The InChIKey is MHZTZBIXJSPQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O4/c1-9-10-11-12-24-20-27(36-29(34)15-17-32(5)6)31(26-19-23(4)13-14-25(26)22(2)3)28(21-24)37-30(35)16-18-33(7)8/h19-21,25-26H,2,9-18H2,1,3-8H3.

What are the key properties of [3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate?

[3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate has a molecular weight of 512.74 g/mol, XLogP of 6.15, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate is sourced from PubChem (CID 25177095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).