4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene

C18H15N2S2+ — CID 71063225

IUPAC4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene
SMILESC1=C2Sc3ccccc3N2CCC[n+]2c1sc1ccccc12
InChIInChI=1S/C18H15N2S2/c1-3-8-15-13(6-1)19-10-5-11-20-14-7-2-4-9-16(14)22-18(20)12-17(19)21-15/h1-4,6-9,12H,5,10-11H2/q+1
InChIKeyDITNZOGVWBBXDK-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.50
Rot. Bonds

About 4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene

4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene (PubChem CID 71063225) has the molecular formula C18H15N2S2+ and a molecular weight of 323.47 g/mol. Its IUPAC name is 4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene.

Molecular Properties

Compound Name4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene
PubChem CID71063225
Molecular FormulaC18H15N2S2+
Molecular Weight323.47 g/mol
Exact Mass323.07
IUPAC Name4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene
SMILESC1=C2Sc3ccccc3N2CCC[n+]2c1sc1ccccc12
InChIInChI=1S/C18H15N2S2/c1-3-8-15-13(6-1)19-10-5-11-20-14-7-2-4-9-16(14)22-18(20)12-17(19)21-15/h1-4,6-9,12H,5,10-11H2/q+1
InChIKeyDITNZOGVWBBXDK-UHFFFAOYSA-N
XLogP4.50
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole perchlorate
CID 87446269
(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate
CID 156672767
3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole
CID 23640242
5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea
CID 58623421
(2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 135801657
N-(5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-yl)-4-methylbenzenesulfonamide iodide
CID 162330735
2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]cyclopent-2-en-1-ylidene]-1,3-benzothiazol-3-yl]ethanol
CID 1194689
2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole
CID 72610744
3-methyl-2-[2-[2-methyl-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
CID 59876095
3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
CID 11973170
1-(2,2-difluoro-10,14-dithia-3-aza-1-azonia-2-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),4,6,8,11,15,17,19-octaen-12-yl)ethanone
CID 59950573
3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide
CID 67743863

Frequently Asked Questions

What is the IUPAC name of 4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene?
The IUPAC name of 4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene (CID 71063225) is 4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene.
What is the SMILES notation for 4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene?
The canonical SMILES for 4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene is C1=C2Sc3ccccc3N2CCC[n+]2c1sc1ccccc12.
What is the InChIKey of 4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene?
The InChIKey is DITNZOGVWBBXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2S2/c1-3-8-15-13(6-1)19-10-5-11-20-14-7-2-4-9-16(14)22-18(20)12-17(19)21-15/h1-4,6-9,12H,5,10-11H2/q+1.
What are the key properties of 4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene?
4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene has a molecular weight of 323.47 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,22-dithia-15-aza-11-azoniapentacyclo[13.7.0.03,11.05,10.016,21]docosa-1,3(11),5,7,9,16,18,20-octaene is sourced from PubChem (CID 71063225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).