(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 bromide

C26H18BrNOS — CID 15945002

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 bromide
SMILESCc1sc2cc3c(c(C(=O)c4ccccc4)[n+]2c1C)-c1cccc2cccc-3c12.[Br-]
InChIInChI=1S/C26H18NOS.BrH/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;1H/q+1;/p-1
InChIKeyCKVUEBWMWPNVGO-UHFFFAOYSA-M
MW472.41 g/mol
LogP3.14
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 bromide

(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 bromide (PubChem CID 15945002) has the molecular formula C26H18BrNOS and a molecular weight of 472.41 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 bromide.

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 bromide
PubChem CID15945002
Molecular FormulaC26H18BrNOS
Molecular Weight472.41 g/mol
Exact Mass471.03
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 bromide
SMILESCc1sc2cc3c(c(C(=O)c4ccccc4)[n+]2c1C)-c1cccc2cccc-3c12.[Br-]
InChIInChI=1S/C26H18NOS.BrH/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;1H/q+1;/p-1
InChIKeyCKVUEBWMWPNVGO-UHFFFAOYSA-M
XLogP3.14
TPSA21.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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 bromide?
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 bromide (CID 15945002) 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 bromide.
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 bromide?
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 bromide is Cc1sc2cc3c(c(C(=O)c4ccccc4)[n+]2c1C)-c1cccc2cccc-3c12.[Br-].
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 bromide?
The InChIKey is CKVUEBWMWPNVGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H18NOS.BrH/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;1H/q+1;/p-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 bromide?
(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 bromide has a molecular weight of 472.41 g/mol, XLogP of 3.14, 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 bromide is sourced from PubChem (CID 15945002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).