(6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole

C34H31N2O3S+ — CID 20644189

IUPAC(6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESCC[n+]1c(/C=C2/C=C3C=C(/C=C4\Sc5cc6c(cc5N4C)OCO6)CCC3CC2)oc2ccc3ccccc3c21
InChIInChI=1S/C34H31N2O3S/c1-3-36-32(39-28-13-12-24-6-4-5-7-26(24)34(28)36)16-21-8-10-23-11-9-22(15-25(23)14-21)17-33-35(2)27-18-29-30(38-20-37-29)19-31(27)40-33/h4-7,12-19,23H,3,8-11,20H2,1-2H3/q+1
InChIKeyRVQLYWYPNJBHJE-UHFFFAOYSA-N
MW547.70 g/mol
LogP8.15
Rot. Bonds3

About (6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole

(6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole (PubChem CID 20644189) has the molecular formula C34H31N2O3S+ and a molecular weight of 547.70 g/mol. Its IUPAC name is (6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name(6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole
PubChem CID20644189
Molecular FormulaC34H31N2O3S+
Molecular Weight547.70 g/mol
Exact Mass547.20
IUPAC Name(6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESCC[n+]1c(/C=C2/C=C3C=C(/C=C4\Sc5cc6c(cc5N4C)OCO6)CCC3CC2)oc2ccc3ccccc3c21
InChIInChI=1S/C34H31N2O3S/c1-3-36-32(39-28-13-12-24-6-4-5-7-26(24)34(28)36)16-21-8-10-23-11-9-22(15-25(23)14-21)17-33-35(2)27-18-29-30(38-20-37-29)19-31(27)40-33/h4-7,12-19,23H,3,8-11,20H2,1-2H3/q+1
InChIKeyRVQLYWYPNJBHJE-UHFFFAOYSA-N
XLogP8.15
TPSA38.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The IUPAC name of (6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole (CID 20644189) is (6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole.
What is the SMILES notation for (6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The canonical SMILES for (6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole is CC[n+]1c(/C=C2/C=C3C=C(/C=C4\Sc5cc6c(cc5N4C)OCO6)CCC3CC2)oc2ccc3ccccc3c21.
What is the InChIKey of (6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The InChIKey is RVQLYWYPNJBHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N2O3S/c1-3-36-32(39-28-13-12-24-6-4-5-7-26(24)34(28)36)16-21-8-10-23-11-9-22(15-25(23)14-21)17-33-35(2)27-18-29-30(38-20-37-29)19-31(27)40-33/h4-7,12-19,23H,3,8-11,20H2,1-2H3/q+1.
What are the key properties of (6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
(6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole has a molecular weight of 547.70 g/mol, XLogP of 8.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole is sourced from PubChem (CID 20644189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).