13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene

C29H23N2O+ — CID 10251284

IUPAC13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene
SMILESCCOc1ccc(-c2n[n+]3c4ccc(C)cc4ccc3c3ccc4ccccc4c23)cc1
InChIInChI=1S/C29H23N2O/c1-3-32-23-13-9-21(10-14-23)29-28-24-7-5-4-6-20(24)11-15-25(28)27-17-12-22-18-19(2)8-16-26(22)31(27)30-29/h4-18H,3H2,1-2H3/q+1
InChIKeyOYEVVYGDZPALDG-UHFFFAOYSA-N
MW415.52 g/mol
LogP6.65
Rot. Bonds3

About 13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene

13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene (PubChem CID 10251284) has the molecular formula C29H23N2O+ and a molecular weight of 415.52 g/mol. Its IUPAC name is 13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene
PubChem CID10251284
Molecular FormulaC29H23N2O+
Molecular Weight415.52 g/mol
Exact Mass415.18
IUPAC Name13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene
SMILESCCOc1ccc(-c2n[n+]3c4ccc(C)cc4ccc3c3ccc4ccccc4c23)cc1
InChIInChI=1S/C29H23N2O/c1-3-32-23-13-9-21(10-14-23)29-28-24-7-5-4-6-20(24)11-15-25(28)27-17-12-22-18-19(2)8-16-26(22)31(27)30-29/h4-18H,3H2,1-2H3/q+1
InChIKeyOYEVVYGDZPALDG-UHFFFAOYSA-N
XLogP6.65
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene?
The IUPAC name of 13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene (CID 10251284) is 13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene.
What is the SMILES notation for 13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene?
The canonical SMILES for 13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene is CCOc1ccc(-c2n[n+]3c4ccc(C)cc4ccc3c3ccc4ccccc4c23)cc1.
What is the InChIKey of 13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene?
The InChIKey is OYEVVYGDZPALDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N2O/c1-3-32-23-13-9-21(10-14-23)29-28-24-7-5-4-6-20(24)11-15-25(28)27-17-12-22-18-19(2)8-16-26(22)31(27)30-29/h4-18H,3H2,1-2H3/q+1.
What are the key properties of 13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene?
13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene has a molecular weight of 415.52 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-ethoxyphenyl)-7-methyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 10251284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).