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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[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
SMILESCC(C)C=C1C2CCC1c1c2c(O)n(CC[N+](C)(C)CCCC(=O)OC(C)(C)C)c1O
InChIInChI=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
InChIKeyYCIWFOLCDAGKBA-UHFFFAOYSA-O
MW433.61 g/mol
LogP4.65
Rot. Bonds8

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 Name2-[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 CID91219076
Molecular FormulaC25H41N2O4+
Molecular Weight433.61 g/mol
Exact Mass433.31
IUPAC Name2-[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
SMILESCC(C)C=C1C2CCC1c1c2c(O)n(CC[N+](C)(C)CCCC(=O)OC(C)(C)C)c1O
InChIInChI=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
InChIKeyYCIWFOLCDAGKBA-UHFFFAOYSA-O
XLogP4.65
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.61
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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