20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene

C24H16NOS+ — CID 71145491

IUPAC20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
SMILESC[n+]1c2c3c(cccc3c3cc(-c4ccsc4)ccc31)Oc1ccccc1-2
InChIInChI=1S/C24H16NOS/c1-25-20-10-9-15(16-11-12-27-14-16)13-19(20)17-6-4-8-22-23(17)24(25)18-5-2-3-7-21(18)26-22/h2-14H,1H3/q+1
InChIKeyWLMLWISIDBDGKQ-UHFFFAOYSA-N
MW366.47 g/mol
LogP6.32
Rot. Bonds1

About 20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene

20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene (PubChem CID 71145491) has the molecular formula C24H16NOS+ and a molecular weight of 366.47 g/mol. Its IUPAC name is 20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
PubChem CID71145491
Molecular FormulaC24H16NOS+
Molecular Weight366.47 g/mol
Exact Mass366.09
IUPAC Name20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
SMILESC[n+]1c2c3c(cccc3c3cc(-c4ccsc4)ccc31)Oc1ccccc1-2
InChIInChI=1S/C24H16NOS/c1-25-20-10-9-15(16-11-12-27-14-16)13-19(20)17-6-4-8-22-23(17)24(25)18-5-2-3-7-21(18)26-22/h2-14H,1H3/q+1
InChIKeyWLMLWISIDBDGKQ-UHFFFAOYSA-N
XLogP6.32
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The IUPAC name of 20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene (CID 71145491) is 20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene.
What is the SMILES notation for 20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The canonical SMILES for 20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene is C[n+]1c2c3c(cccc3c3cc(-c4ccsc4)ccc31)Oc1ccccc1-2.
What is the InChIKey of 20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The InChIKey is WLMLWISIDBDGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16NOS/c1-25-20-10-9-15(16-11-12-27-14-16)13-19(20)17-6-4-8-22-23(17)24(25)18-5-2-3-7-21(18)26-22/h2-14H,1H3/q+1.
What are the key properties of 20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene has a molecular weight of 366.47 g/mol, XLogP of 6.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-16-thiophen-3-yl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene is sourced from PubChem (CID 71145491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).