trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium

C31H50N2O4+2 — CID 76691111

About trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium

trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium (PubChem CID 76691111) has the molecular formula C31H50N2O4+2 and a molecular weight of 514.75 g/mol. Its IUPAC name is trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium
• PubChem CID: 76691111
• Molecular Formula: C31H50N2O4+2
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.38
• IUPAC Name: trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium
• SMILES: C=C(C)C1CCC(C)=CC1c1c(OC(=O)C[N+](C)(C)C)cc(CCCCC)cc1OC(=O)C[N+](C)(C)C
• InChI: InChI=1S/C31H50N2O4/c1-11-12-13-14-24-18-27(36-29(34)20-32(5,6)7)31(26-17-23(4)15-16-25(26)22(2)3)28(19-24)37-30(35)21-33(8,9)10/h17-19,25-26H,2,11-16,20-21H2,1,3-10H3/q+2
• InChIKey: BMTCOQUMOOFKDP-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium?

The IUPAC name of trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium (CID 76691111) is trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium.

What is the SMILES notation for trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium?

The canonical SMILES for trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium is C=C(C)C1CCC(C)=CC1c1c(OC(=O)C[N+](C)(C)C)cc(CCCCC)cc1OC(=O)C[N+](C)(C)C.

What is the InChIKey of trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium?

The InChIKey is BMTCOQUMOOFKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2O4/c1-11-12-13-14-24-18-27(36-29(34)20-32(5,6)7)31(26-17-23(4)15-16-25(26)22(2)3)28(19-24)37-30(35)21-33(8,9)10/h17-19,25-26H,2,11-16,20-21H2,1,3-10H3/q+2.

What are the key properties of trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium?

trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium has a molecular weight of 514.75 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium is sourced from PubChem (CID 76691111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).