2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium

C25H41N2O4+ — CID 91219076

About 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium

2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium (PubChem CID 91219076) has the molecular formula C25H41N2O4+ and a molecular weight of 433.61 g/mol. Its IUPAC name is 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium.

Molecular Properties

• Compound Name: 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium
• PubChem CID: 91219076
• Molecular Formula: C25H41N2O4+
• Molecular Weight: 433.61 g/mol
• Exact Mass: 433.31
• IUPAC Name: 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium
• SMILES: CC(C)C=C1C2CCC1c1c2c(O)n(CC[N+](C)(C)CCCC(=O)OC(C)(C)C)c1O
• InChI: InChI=1S/C25H40N2O4/c1-16(2)15-19-17-10-11-18(19)22-21(17)23(29)26(24(22)30)12-14-27(6,7)13-8-9-20(28)31-25(3,4)5/h15-18H,8-14H2,1-7H3,(H-,29,30)/p+1
• InChIKey: YCIWFOLCDAGKBA-UHFFFAOYSA-O
• XLogP: 4.65
• TPSA: 71.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.61
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium?

The IUPAC name of 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium (CID 91219076) is 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium.

What is the SMILES notation for 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium?

The canonical SMILES for 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium is CC(C)C=C1C2CCC1c1c2c(O)n(CC[N+](C)(C)CCCC(=O)OC(C)(C)C)c1O.

What is the InChIKey of 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium?

The InChIKey is YCIWFOLCDAGKBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H40N2O4/c1-16(2)15-19-17-10-11-18(19)22-21(17)23(29)26(24(22)30)12-14-27(6,7)13-8-9-20(28)31-25(3,4)5/h15-18H,8-14H2,1-7H3,(H-,29,30)/p+1.

What are the key properties of 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium?

2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium has a molecular weight of 433.61 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium is sourced from PubChem (CID 91219076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).