7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene

C21H14NOS2+ — CID 170655147

IUPAC7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene
SMILESCc1cccc2c1-c1c3c(cc4c(oc5ccsc54)c3cc[n+]1C)S2
InChIInChI=1S/C21H14NOS2/c1-11-4-3-5-15-17(11)19-18-12(6-8-22(19)2)20-13(10-16(18)25-15)21-14(23-20)7-9-24-21/h3-10H,1-2H3/q+1
InChIKeyONUSQAYSBVCOAV-UHFFFAOYSA-N
MW360.48 g/mol
LogP6.07
Rot. Bonds

About 7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene

7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene (PubChem CID 170655147) has the molecular formula C21H14NOS2+ and a molecular weight of 360.48 g/mol. Its IUPAC name is 7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene.

Molecular Properties

Compound Name7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene
PubChem CID170655147
Molecular FormulaC21H14NOS2+
Molecular Weight360.48 g/mol
Exact Mass360.05
IUPAC Name7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene
SMILESCc1cccc2c1-c1c3c(cc4c(oc5ccsc54)c3cc[n+]1C)S2
InChIInChI=1S/C21H14NOS2/c1-11-4-3-5-15-17(11)19-18-12(6-8-22(19)2)20-13(10-16(18)25-15)21-14(23-20)7-9-24-21/h3-10H,1-2H3/q+1
InChIKeyONUSQAYSBVCOAV-UHFFFAOYSA-N
XLogP6.07
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene with MolForge

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Related Compounds

18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene
CID 170655388
3,31-dimethyl-26-oxa-16-thia-31-azoniaoctacyclo[15.14.1.02,15.04,13.05,10.019,27.020,25.028,32]dotriaconta-1(31),2(15),3,5,7,9,11,13,17(32),18,20,22,24,27,29-pentadecaene
CID 170655421
15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene
CID 170655126
3,20-dimethyl-12-thia-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722137
3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168732553
18-fluoro-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168732348
[10-(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl]-trimethylsilane
CID 168732675
2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 162500400
2,4,6,7,10-pentamethyl-15-oxa-2-aza-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16,18,20,22-undecaene
CID 170655309
16-(2,2-dimethylpropyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168733652
(10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane
CID 168733407
10,16-bis(2,2-dimethylpropyl)-3,19,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168733296

Frequently Asked Questions

What is the IUPAC name of 7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene?
The IUPAC name of 7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene (CID 170655147) is 7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene.
What is the SMILES notation for 7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene?
The canonical SMILES for 7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene is Cc1cccc2c1-c1c3c(cc4c(oc5ccsc54)c3cc[n+]1C)S2.
What is the InChIKey of 7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene?
The InChIKey is ONUSQAYSBVCOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14NOS2/c1-11-4-3-5-15-17(11)19-18-12(6-8-22(19)2)20-13(10-16(18)25-15)21-14(23-20)7-9-24-21/h3-10H,1-2H3/q+1.
What are the key properties of 7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene?
7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene has a molecular weight of 360.48 g/mol, XLogP of 6.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene is sourced from PubChem (CID 170655147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).