9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

C32H24N2O+2 — CID 170442204

IUPAC9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
SMILESC=C[n+]1ccccc1-c1ccccc1C1c2ccc3c(oc4ccccc43)c2-c2cc(C)cc[n+]21
InChIInChI=1S/C32H24N2O/c1-3-33-18-9-8-13-27(33)22-10-4-5-12-24(22)31-26-16-15-25-23-11-6-7-14-29(23)35-32(25)30(26)28-20-21(2)17-19-34(28)31/h3-20,31H,1H2,2H3/q+2
InChIKeyMSVBRZRCTOPTKJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.86
Rot. Bonds3

About 9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (PubChem CID 170442204) has the molecular formula C32H24N2O+2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

Molecular Properties

Compound Name9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
PubChem CID170442204
Molecular FormulaC32H24N2O+2
Molecular Weight452.56 g/mol
Exact Mass452.19
IUPAC Name9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
SMILESC=C[n+]1ccccc1-c1ccccc1C1c2ccc3c(oc4ccccc43)c2-c2cc(C)cc[n+]21
InChIInChI=1S/C32H24N2O/c1-3-33-18-9-8-13-27(33)22-10-4-5-12-24(22)31-26-16-15-25-23-11-6-7-14-29(23)35-32(25)30(26)28-20-21(2)17-19-34(28)31/h3-20,31H,1H2,2H3/q+2
InChIKeyMSVBRZRCTOPTKJ-UHFFFAOYSA-N
XLogP6.86
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 118564981
5-(10-naphthalen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
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Frequently Asked Questions

What is the IUPAC name of 9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The IUPAC name of 9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (CID 170442204) is 9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.
What is the SMILES notation for 9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The canonical SMILES for 9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is C=C[n+]1ccccc1-c1ccccc1C1c2ccc3c(oc4ccccc43)c2-c2cc(C)cc[n+]21.
What is the InChIKey of 9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The InChIKey is MSVBRZRCTOPTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O/c1-3-33-18-9-8-13-27(33)22-10-4-5-12-24(22)31-26-16-15-25-23-11-6-7-14-29(23)35-32(25)30(26)28-20-21(2)17-19-34(28)31/h3-20,31H,1H2,2H3/q+2.
What are the key properties of 9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene has a molecular weight of 452.56 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is sourced from PubChem (CID 170442204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).