6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid

C48H56N4O4S2+2 — CID 10190965

IUPAC6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid
SMILESC[n+]1c(/C=C/C=C2\N(CCCCCC(=O)O)c3ccccc3C2(C)C)sc2cc3sc(/C=C/C=C4/N(CCCCCC(=O)O)c5ccccc5C4(C)C)[n+](C)c3cc21
InChIInChI=1S/C48H54N4O4S2/c1-47(2)33-19-11-13-21-35(33)51(29-15-7-9-27-45(53)54)41(47)23-17-25-43-49(5)37-31-38-40(32-39(37)57-43)58-44(50(38)6)26-18-24-42-48(3,4)34-20-12-14-22-36(34)52(42)30-16-8-10-28-46(55)56/h11-14,17-26,31-32H,7-10,15-16,27-30H2,1-6H3/p+2
InChIKeyZCMJHXTXXQDCFC-UHFFFAOYSA-P
MW817.13 g/mol
LogP10.44
Rot. Bonds16

About 6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid

6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid (PubChem CID 10190965) has the molecular formula C48H56N4O4S2+2 and a molecular weight of 817.13 g/mol. Its IUPAC name is 6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid
PubChem CID10190965
Molecular FormulaC48H56N4O4S2+2
Molecular Weight817.13 g/mol
Exact Mass816.37
IUPAC Name6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid
SMILESC[n+]1c(/C=C/C=C2\N(CCCCCC(=O)O)c3ccccc3C2(C)C)sc2cc3sc(/C=C/C=C4/N(CCCCCC(=O)O)c5ccccc5C4(C)C)[n+](C)c3cc21
InChIInChI=1S/C48H54N4O4S2/c1-47(2)33-19-11-13-21-35(33)51(29-15-7-9-27-45(53)54)41(47)23-17-25-43-49(5)37-31-38-40(32-39(37)57-43)58-44(50(38)6)26-18-24-42-48(3,4)34-20-12-14-22-36(34)52(42)30-16-8-10-28-46(55)56/h11-14,17-26,31-32H,7-10,15-16,27-30H2,1-6H3/p+2
InChIKeyZCMJHXTXXQDCFC-UHFFFAOYSA-P
XLogP10.44
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.13
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[(2Z)-3,3-dimethyl-2-[(2E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid
CID 118395433
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate
CID 46912814
6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 112758622
6-[2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 175153013
6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 134426243
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
9-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-2-methylnonan-3-one
CID 166713038
5-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]pentyl-triethylazanium
CID 163520039
6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 20737271
6-[(2E)-3,3-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid
CID 171705499
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one
CID 144904999
3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium
CID 177431281

Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid (CID 10190965) is 6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid is C[n+]1c(/C=C/C=C2\N(CCCCCC(=O)O)c3ccccc3C2(C)C)sc2cc3sc(/C=C/C=C4/N(CCCCCC(=O)O)c5ccccc5C4(C)C)[n+](C)c3cc21.
What is the InChIKey of 6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
The InChIKey is ZCMJHXTXXQDCFC-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H54N4O4S2/c1-47(2)33-19-11-13-21-35(33)51(29-15-7-9-27-45(53)54)41(47)23-17-25-43-49(5)37-31-38-40(32-39(37)57-43)58-44(50(38)6)26-18-24-42-48(3,4)34-20-12-14-22-36(34)52(42)30-16-8-10-28-46(55)56/h11-14,17-26,31-32H,7-10,15-16,27-30H2,1-6H3/p+2.
What are the key properties of 6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid has a molecular weight of 817.13 g/mol, XLogP of 10.44, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-2-[(E)-3-[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole-3,5-diium-6-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid is sourced from PubChem (CID 10190965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).