2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[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

C75H75N4O7S2+ — CID 91134053

About 2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[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

2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[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 91134053) has the molecular formula C75H75N4O7S2+ and a molecular weight of 1208.58 g/mol. Its IUPAC name is 2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[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: 2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[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: 91134053
• Molecular Formula: C75H75N4O7S2+
• Molecular Weight: 1208.58 g/mol
• Exact Mass: 1207.51
• IUPAC Name: 2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[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
• SMILES: CCCCCN1/C(=C/C=C/C2=C/C(=C/c3sc4cc(OC)c(C)cc4[n+]3CC(=O)[O-])CC(C)(C)C2)Oc2ccc(-c3ccccc3)cc21.CC[n+]1c(C=C2C=C3C=C(C=C4Sc5cc6c(cc5N4C)OCO6)CCC3CC2)oc2ccc3ccccc3c21
• InChI: InChI=1S/C41H44N2O4S.C34H31N2O3S/c1-6-7-11-19-42-33-23-32(31-14-9-8-10-15-31)17-18-35(33)47-38(42)16-12-13-29-21-30(26-41(3,4)25-29)22-39-43(27-40(44)45)34-20-28(2)36(46-5)24-37(34)48-39;1-3-36-32(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/h8-10,12-18,20-24H,6-7,11,19,25-27H2,1-5H3;4-7,12-19,23H,3,8-11,20H2,1-2H3/q;+1
• InChIKey: BDRZDGVXCDILBM-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 104.43 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.58
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[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 2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[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 91134053) is 2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[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 2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[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 2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[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 CCCCCN1/C(=C/C=C/C2=C/C(=C/c3sc4cc(OC)c(C)cc4[n+]3CC(=O)[O-])CC(C)(C)C2)Oc2ccc(-c3ccccc3)cc21.CC[n+]1c(C=C2C=C3C=C(C=C4Sc5cc6c(cc5N4C)OCO6)CCC3CC2)oc2ccc3ccccc3c21.

What is the InChIKey of 2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[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 BDRZDGVXCDILBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N2O4S.C34H31N2O3S/c1-6-7-11-19-42-33-23-32(31-14-9-8-10-15-31)17-18-35(33)47-38(42)16-12-13-29-21-30(26-41(3,4)25-29)22-39-43(27-40(44)45)34-20-28(2)36(46-5)24-37(34)48-39;1-3-36-32(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/h8-10,12-18,20-24H,6-7,11,19,25-27H2,1-5H3;4-7,12-19,23H,3,8-11,20H2,1-2H3/q;+1.

What are the key properties of 2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[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?

2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[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 1208.58 g/mol, XLogP of 16.68, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[5,5-dimethyl-3-[(E,3Z)-3-(3-pentyl-5-phenyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetate;6-[[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 91134053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).