4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

C28H45N2O2+ — CID 164973515

IUPAC4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESC1C[NH+]2CCN1CC2.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C)c1O
InChIInChI=1S/C22H32O2.C6H12N2/c1-6-7-8-9-17-13-20(23)21(22(24)16(17)5)19-12-15(4)10-11-18(19)14(2)3;1-2-8-5-3-7(1)4-6-8/h12-13,18-19,23-24H,2,6-11H2,1,3-5H3;1-6H2/p+1/t18-,19+;/m0./s1
InChIKeyDLJQWLAIQXQTIZ-GRTNUQQKSA-O
MW441.68 g/mol
LogP4.36
Rot. Bonds6

About 4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol (PubChem CID 164973515) has the molecular formula C28H45N2O2+ and a molecular weight of 441.68 g/mol. Its IUPAC name is 4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
PubChem CID164973515
Molecular FormulaC28H45N2O2+
Molecular Weight441.68 g/mol
Exact Mass441.35
IUPAC Name4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESC1C[NH+]2CCN1CC2.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C)c1O
InChIInChI=1S/C22H32O2.C6H12N2/c1-6-7-8-9-17-13-20(23)21(22(24)16(17)5)19-12-15(4)10-11-18(19)14(2)3;1-2-8-5-3-7(1)4-6-8/h12-13,18-19,23-24H,2,6-11H2,1,3-5H3;1-6H2/p+1/t18-,19+;/m0./s1
InChIKeyDLJQWLAIQXQTIZ-GRTNUQQKSA-O
XLogP4.36
TPSA48.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.68
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 170775324
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 10453172
5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-pentylphenol
CID 158228926
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-4-(oxetan-2-yl)-5-pentylbenzene-1,3-diol
CID 155575289
carbanide;chloroplatinum;bis(2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid);bis(propan-2-ylazanide)
CID 165154322
hexyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 170365325
trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 164771338
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
CID 172516482
2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 145383676
6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 170610378

Frequently Asked Questions

What is the IUPAC name of 4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The IUPAC name of 4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol (CID 164973515) is 4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The canonical SMILES for 4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is C1C[NH+]2CCN1CC2.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C)c1O.
What is the InChIKey of 4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The InChIKey is DLJQWLAIQXQTIZ-GRTNUQQKSA-O. The full InChI is InChI=1S/C22H32O2.C6H12N2/c1-6-7-8-9-17-13-20(23)21(22(24)16(17)5)19-12-15(4)10-11-18(19)14(2)3;1-2-8-5-3-7(1)4-6-8/h12-13,18-19,23-24H,2,6-11H2,1,3-5H3;1-6H2/p+1/t18-,19+;/m0./s1.
What are the key properties of 4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol has a molecular weight of 441.68 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 164973515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).