[(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol

C20H27N2O+ — CID 154809049

IUPAC[(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
SMILESC/C=C1/C[N+]2(C)CCC34c5ccccc5NC3[C@H](CO)[C@H]1CC42
InChIInChI=1S/C20H27N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,14-15,18-19,21,23H,8-12H2,1-2H3/q+1/b13-3-/t14-,15+,18?,19?,20?,22?/m0/s1
InChIKeyLKZQOCJBJKPRFV-VCQIQVPRSA-N
MW311.45 g/mol
LogP2.53
Rot. Bonds1

About [(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol

[(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol (PubChem CID 154809049) has the molecular formula C20H27N2O+ and a molecular weight of 311.45 g/mol. Its IUPAC name is [(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol.

Molecular Properties

Compound Name[(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
PubChem CID154809049
Molecular FormulaC20H27N2O+
Molecular Weight311.45 g/mol
Exact Mass311.21
IUPAC Name[(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
SMILESC/C=C1/C[N+]2(C)CCC34c5ccccc5NC3[C@H](CO)[C@H]1CC42
InChIInChI=1S/C20H27N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,14-15,18-19,21,23H,8-12H2,1-2H3/q+1/b13-3-/t14-,15+,18?,19?,20?,22?/m0/s1
InChIKeyLKZQOCJBJKPRFV-VCQIQVPRSA-N
XLogP2.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol?
The IUPAC name of [(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol (CID 154809049) is [(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol.
What is the SMILES notation for [(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol?
The canonical SMILES for [(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol is C/C=C1/C[N+]2(C)CCC34c5ccccc5NC3[C@H](CO)[C@H]1CC42.
What is the InChIKey of [(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol?
The InChIKey is LKZQOCJBJKPRFV-VCQIQVPRSA-N. The full InChI is InChI=1S/C20H27N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,14-15,18-19,21,23H,8-12H2,1-2H3/q+1/b13-3-/t14-,15+,18?,19?,20?,22?/m0/s1.
What are the key properties of [(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol?
[(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol has a molecular weight of 311.45 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol is sourced from PubChem (CID 154809049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).