14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene

C19H14NOS+ — CID 22968682

IUPAC14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
SMILESCc1ccc2ccc3ccc(-c4cccs4)c4c3c2[n+]1CO4
InChIInChI=1S/C19H14NOS/c1-12-4-5-14-7-6-13-8-9-15(16-3-2-10-22-16)19-17(13)18(14)20(12)11-21-19/h2-10H,11H2,1H3/q+1
InChIKeyADXGZZHHYRHINJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.67
Rot. Bonds1

About 14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene

14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene (PubChem CID 22968682) has the molecular formula C19H14NOS+ and a molecular weight of 304.39 g/mol. Its IUPAC name is 14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene.

Molecular Properties

Compound Name14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
PubChem CID22968682
Molecular FormulaC19H14NOS+
Molecular Weight304.39 g/mol
Exact Mass304.08
IUPAC Name14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
SMILESCc1ccc2ccc3ccc(-c4cccs4)c4c3c2[n+]1CO4
InChIInChI=1S/C19H14NOS/c1-12-4-5-14-7-6-13-8-9-15(16-3-2-10-22-16)19-17(13)18(14)20(12)11-21-19/h2-10H,11H2,1H3/q+1
InChIKeyADXGZZHHYRHINJ-UHFFFAOYSA-N
XLogP4.67
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The IUPAC name of 14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene (CID 22968682) is 14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene.
What is the SMILES notation for 14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The canonical SMILES for 14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene is Cc1ccc2ccc3ccc(-c4cccs4)c4c3c2[n+]1CO4.
What is the InChIKey of 14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The InChIKey is ADXGZZHHYRHINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14NOS/c1-12-4-5-14-7-6-13-8-9-15(16-3-2-10-22-16)19-17(13)18(14)20(12)11-21-19/h2-10H,11H2,1H3/q+1.
What are the key properties of 14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene has a molecular weight of 304.39 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-5-thiophen-2-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene is sourced from PubChem (CID 22968682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).