2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

C48H36N2O2S2+2 — CID 91304455

IUPAC2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
SMILESCC1C=CC=CCC=C(c2ccc3c(c2)-c2sc4ccccc4[n+]2C2(Oc4ccc(-c5ccc6ccccc6c5)cc4-c4sc5c([n+]42)CCC=C5)O3)C=C1
InChIInChI=1S/C48H36N2O2S2/c1-31-12-4-2-3-5-13-32(21-20-31)36-24-26-42-38(29-36)46-49(40-16-8-10-18-44(40)53-46)48(51-42)50-41-17-9-11-19-45(41)54-47(50)39-30-37(25-27-43(39)52-48)35-23-22-33-14-6-7-15-34(33)28-35/h2-4,6-8,10-16,18-31H,5,9,17H2,1H3/q+2
InChIKeyZAKSNCPOKGFPFS-UHFFFAOYSA-N
MW736.96 g/mol
LogP11.64
Rot. Bonds2

About 2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (PubChem CID 91304455) has the molecular formula C48H36N2O2S2+2 and a molecular weight of 736.96 g/mol. Its IUPAC name is 2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

Compound Name2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
PubChem CID91304455
Molecular FormulaC48H36N2O2S2+2
Molecular Weight736.96 g/mol
Exact Mass736.22
IUPAC Name2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
SMILESCC1C=CC=CCC=C(c2ccc3c(c2)-c2sc4ccccc4[n+]2C2(Oc4ccc(-c5ccc6ccccc6c5)cc4-c4sc5c([n+]42)CCC=C5)O3)C=C1
InChIInChI=1S/C48H36N2O2S2/c1-31-12-4-2-3-5-13-32(21-20-31)36-24-26-42-38(29-36)46-49(40-16-8-10-18-44(40)53-46)48(51-42)50-41-17-9-11-19-45(41)54-47(50)39-30-37(25-27-43(39)52-48)35-23-22-33-14-6-7-15-34(33)28-35/h2-4,6-8,10-16,18-31H,5,9,17H2,1H3/q+2
InChIKeyZAKSNCPOKGFPFS-UHFFFAOYSA-N
XLogP11.64
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.96
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-yl)-N-[4-[4-[[2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-ylidene]amino]phenoxy]phenyl]benzo[f]chromen-3-imine
CID 16134266
6,6'-Spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
CID 22960246
2-[7-(1,3-Benzothiazol-2-yl)-3-phenylmethoxynaphthalen-2-yl]-1,3-benzothiazole
CID 23382118
2-[7-(1,3-Benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole
CID 23382119
2-[[5,5-Dimethyl-3-[3-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-(naphthalen-1-yloxymethyl)-1,3-benzothiazole
CID 53973600
3-(Naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
CID 54115811
6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
CID 54493004
2-[22-(1,3-Benzothiazol-2-yl)-15,20-dioxaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosa-1(27),2,4,6,8(28),9(14),10,12,16,18,21(26),22,24-tridecaen-13-yl]-1,3-benzothiazole
CID 57564671
2-[20-(1,3-Benzothiazol-2-yl)-9,22-dioxaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3(8),4,6,10,12,14(28),15(27),16(21),17,19,23,25-tridecaen-7-yl]-1,3-benzothiazole
CID 57564834
Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-naphthalen-2-ylphenolate)
CID 57621621
10-(6,6-Dimethyl-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-10-yl)-6,6-dimethyl-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
CID 57668687
(6S)-6-[2-(1,3-benzothiazol-2-yl)phenoxy]-6-methyl-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
CID 57816303

Frequently Asked Questions

What is the IUPAC name of 2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The IUPAC name of 2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (CID 91304455) is 2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].
What is the SMILES notation for 2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The canonical SMILES for 2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is CC1C=CC=CCC=C(c2ccc3c(c2)-c2sc4ccccc4[n+]2C2(Oc4ccc(-c5ccc6ccccc6c5)cc4-c4sc5c([n+]42)CCC=C5)O3)C=C1.
What is the InChIKey of 2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The InChIKey is ZAKSNCPOKGFPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2O2S2/c1-31-12-4-2-3-5-13-32(21-20-31)36-24-26-42-38(29-36)46-49(40-16-8-10-18-44(40)53-46)48(51-42)50-41-17-9-11-19-45(41)54-47(50)39-30-37(25-27-43(39)52-48)35-23-22-33-14-6-7-15-34(33)28-35/h2-4,6-8,10-16,18-31H,5,9,17H2,1H3/q+2.
What are the key properties of 2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 736.96 g/mol, XLogP of 11.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(8-methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 91304455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).