7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid

C35H43NO11S4 — CID 59894135

IUPAC7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid
SMILESCC1(CCCCCCC(=O)O)C(/C=C/C=C/C=C2/Sc3ccccc3N2CCCS(=O)(=O)O)=C(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C35H43NO11S4/c1-35(21-10-3-2-7-18-34(37)38)29(27(13-11-23-49(39,40)41)28-20-19-26(25-30(28)35)51(45,46)47)14-5-4-6-17-33-36(22-12-24-50(42,43)44)31-15-8-9-16-32(31)48-33/h4-6,8-9,14-17,19-20,25H,2-3,7,10-13,18,21-24H2,1H3,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/b6-4+,14-5+,33-17+
InChIKeyJUKCKERKCBMHRA-JWISYFBWSA-N
MW781.99 g/mol
LogP6.90
Rot. Bonds19

About 7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid

7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid (PubChem CID 59894135) has the molecular formula C35H43NO11S4 and a molecular weight of 781.99 g/mol. Its IUPAC name is 7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid
PubChem CID59894135
Molecular FormulaC35H43NO11S4
Molecular Weight781.99 g/mol
Exact Mass781.17
IUPAC Name7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid
SMILESCC1(CCCCCCC(=O)O)C(/C=C/C=C/C=C2/Sc3ccccc3N2CCCS(=O)(=O)O)=C(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C35H43NO11S4/c1-35(21-10-3-2-7-18-34(37)38)29(27(13-11-23-49(39,40)41)28-20-19-26(25-30(28)35)51(45,46)47)14-5-4-6-17-33-36(22-12-24-50(42,43)44)31-15-8-9-16-32(31)48-33/h4-6,8-9,14-17,19-20,25H,2-3,7,10-13,18,21-24H2,1H3,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/b6-4+,14-5+,33-17+
InChIKeyJUKCKERKCBMHRA-JWISYFBWSA-N
XLogP6.90
TPSA203.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.99
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid
CID 58680309
6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223990
9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid
CID 163473089
6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
CID 158067341
6-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90699822
6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 173274118
6-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223999
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
[4-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium
CID 123406956
[2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium
CID 140697145
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 74066560

Frequently Asked Questions

What is the IUPAC name of 7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid?
The IUPAC name of 7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid (CID 59894135) is 7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid.
What is the SMILES notation for 7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid?
The canonical SMILES for 7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid is CC1(CCCCCCC(=O)O)C(/C=C/C=C/C=C2/Sc3ccccc3N2CCCS(=O)(=O)O)=C(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid?
The InChIKey is JUKCKERKCBMHRA-JWISYFBWSA-N. The full InChI is InChI=1S/C35H43NO11S4/c1-35(21-10-3-2-7-18-34(37)38)29(27(13-11-23-49(39,40)41)28-20-19-26(25-30(28)35)51(45,46)47)14-5-4-6-17-33-36(22-12-24-50(42,43)44)31-15-8-9-16-32(31)48-33/h4-6,8-9,14-17,19-20,25H,2-3,7,10-13,18,21-24H2,1H3,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/b6-4+,14-5+,33-17+.
What are the key properties of 7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid?
7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid has a molecular weight of 781.99 g/mol, XLogP of 6.90, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid is sourced from PubChem (CID 59894135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).