10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C22H20N2S2+2 — CID 101071779

IUPAC10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESCC[n+]1cc2c(c3ccccc31)Sc1c[n+](CC)c3ccccc3c1S2
InChIInChI=1S/C22H20N2S2/c1-3-23-13-19-21(15-9-5-7-11-17(15)23)26-20-14-24(4-2)18-12-8-6-10-16(18)22(20)25-19/h5-14H,3-4H2,1-2H3/q+2
InChIKeyXNOIBYAEMYFMGB-UHFFFAOYSA-N
MW376.55 g/mol
LogP5.22
Rot. Bonds2

About 10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 101071779) has the molecular formula C22H20N2S2+2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID101071779
Molecular FormulaC22H20N2S2+2
Molecular Weight376.55 g/mol
Exact Mass376.11
IUPAC Name10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESCC[n+]1cc2c(c3ccccc31)Sc1c[n+](CC)c3ccccc3c1S2
InChIInChI=1S/C22H20N2S2/c1-3-23-13-19-21(15-9-5-7-11-17(15)23)26-20-14-24(4-2)18-12-8-6-10-16(18)22(20)25-19/h5-14H,3-4H2,1-2H3/q+2
InChIKeyXNOIBYAEMYFMGB-UHFFFAOYSA-N
XLogP5.22
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Related Compounds

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4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide
CID 22263318
1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium
CID 137387681
3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide
CID 11098381
4-ethoxy-1-ethylquinolin-1-ium tetrafluoroborate
CID 22263271
10-ethyl-9-methylacridin-10-ium iodide
CID 172827370
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
5-hexylphenanthridin-5-ium
CID 10015686
8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 139380783
1-ethyl-3-methyl-2,1-benzoxazol-1-ium
CID 744462
3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole
CID 76835307

Frequently Asked Questions

What is the IUPAC name of 10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 101071779) is 10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is CC[n+]1cc2c(c3ccccc31)Sc1c[n+](CC)c3ccccc3c1S2.
What is the InChIKey of 10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is XNOIBYAEMYFMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2S2/c1-3-23-13-19-21(15-9-5-7-11-17(15)23)26-20-14-24(4-2)18-12-8-6-10-16(18)22(20)25-19/h5-14H,3-4H2,1-2H3/q+2.
What are the key properties of 10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 376.55 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 101071779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).