(5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone

C26H18NOS+ — CID 4055293

IUPAC(5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone
SMILESCc1sc2cc3c(c(C(=O)c4ccccc4)[n+]2c1C)-c1cccc2cccc-3c12
InChIInChI=1S/C26H18NOS/c1-15-16(2)29-22-14-21-19-12-6-10-17-11-7-13-20(23(17)19)24(21)25(27(15)22)26(28)18-8-4-3-5-9-18/h3-14H,1-2H3/q+1
InChIKeyOCVQFXVJGQPACM-UHFFFAOYSA-N
MW392.50 g/mol
LogP6.14
Rot. Bonds2

About (5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone

(5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone (PubChem CID 4055293) has the molecular formula C26H18NOS+ and a molecular weight of 392.50 g/mol. Its IUPAC name is (5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone
PubChem CID4055293
Molecular FormulaC26H18NOS+
Molecular Weight392.50 g/mol
Exact Mass392.11
IUPAC Name(5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone
SMILESCc1sc2cc3c(c(C(=O)c4ccccc4)[n+]2c1C)-c1cccc2cccc-3c12
InChIInChI=1S/C26H18NOS/c1-15-16(2)29-22-14-21-19-12-6-10-17-11-7-13-20(23(17)19)24(21)25(27(15)22)26(28)18-8-4-3-5-9-18/h3-14H,1-2H3/q+1
InChIKeyOCVQFXVJGQPACM-UHFFFAOYSA-N
XLogP6.14
TPSA21.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone?
The IUPAC name of (5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone (CID 4055293) is (5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone.
What is the SMILES notation for (5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone?
The canonical SMILES for (5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone is Cc1sc2cc3c(c(C(=O)c4ccccc4)[n+]2c1C)-c1cccc2cccc-3c12.
What is the InChIKey of (5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone?
The InChIKey is OCVQFXVJGQPACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18NOS/c1-15-16(2)29-22-14-21-19-12-6-10-17-11-7-13-20(23(17)19)24(21)25(27(15)22)26(28)18-8-4-3-5-9-18/h3-14H,1-2H3/q+1.
What are the key properties of (5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone?
(5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone has a molecular weight of 392.50 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-7-thia-4-azoniapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,11,13,15(19),16-nonaen-3-yl)-phenylmethanone is sourced from PubChem (CID 4055293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).