6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid

C37H47NO8S2 — CID 23586442

IUPAC6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccccc3C2(C)CCCCCC(=O)O)=C(CCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C37H47NO8S2/c1-36(2)30(29(17-14-26-47(41,42)43)28-16-9-10-19-31(28)36)18-6-4-7-22-34-37(3,24-13-5-8-23-35(39)40)32-20-11-12-21-33(32)38(34)25-15-27-48(44,45)46/h4,6-7,9-12,16,18-22H,5,8,13-15,17,23-27H2,1-3H3,(H,39,40)(H,41,42,43)(H,44,45,46)/b7-4+,18-6+,34-22-
InChIKeyZMMLMZZLQSQSRX-PCFGJHLBSA-N
MW697.92 g/mol
LogP7.49
Rot. Bonds17

About 6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid

6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid (PubChem CID 23586442) has the molecular formula C37H47NO8S2 and a molecular weight of 697.92 g/mol. Its IUPAC name is 6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
PubChem CID23586442
Molecular FormulaC37H47NO8S2
Molecular Weight697.92 g/mol
Exact Mass697.27
IUPAC Name6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccccc3C2(C)CCCCCC(=O)O)=C(CCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C37H47NO8S2/c1-36(2)30(29(17-14-26-47(41,42)43)28-16-9-10-19-31(28)36)18-6-4-7-22-34-37(3,24-13-5-8-23-35(39)40)32-20-11-12-21-33(32)38(34)25-15-27-48(44,45)46/h4,6-7,9-12,16,18-22H,5,8,13-15,17,23-27H2,1-3H3,(H,39,40)(H,41,42,43)(H,44,45,46)/b7-4+,18-6+,34-22-
InChIKeyZMMLMZZLQSQSRX-PCFGJHLBSA-N
XLogP7.49
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.92
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid with MolForge

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Related Compounds

6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride
CID 155568092
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 168281998
2-(3-(1-carboxypentyl-1,3-dihydro-3,3-dimethyl-2h-indol-2-ylidene)-propenyl)-3,3-dimethyl-1-(4-sulfobutyl)-3h-indolium hydroxide, inner salt
CID 145712316
3h-indolium, 2-((1e,3e,5e)-5-(1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-2h-indol-2-ylidene)-1,3-pentadien-1-yl)-3,3-dimethyl-1-(4-sulfobutyl)-, inner salt
CID 145712318
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate
CID 168278886
2-((1E,3E)-3-(1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91811029
3H-Indolium, 2-[3-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1-propen-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt
CID 91827770
2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 126969904
C31H38N2O8S2
CID 176447594
6-[4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid
CID 11998556
6-[4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E,7E)-7-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]indol-1-ium-1-yl]hexanoic acid
CID 11998557
6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 11998683

Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid?
The IUPAC name of 6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid (CID 23586442) is 6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid is CC1(C)C(/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccccc3C2(C)CCCCCC(=O)O)=C(CCCS(=O)(=O)O)c2ccccc21.
What is the InChIKey of 6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid?
The InChIKey is ZMMLMZZLQSQSRX-PCFGJHLBSA-N. The full InChI is InChI=1S/C37H47NO8S2/c1-36(2)30(29(17-14-26-47(41,42)43)28-16-9-10-19-31(28)36)18-6-4-7-22-34-37(3,24-13-5-8-23-35(39)40)32-20-11-12-21-33(32)38(34)25-15-27-48(44,45)46/h4,6-7,9-12,16,18-22H,5,8,13-15,17,23-27H2,1-3H3,(H,39,40)(H,41,42,43)(H,44,45,46)/b7-4+,18-6+,34-22-.
What are the key properties of 6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid?
6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid has a molecular weight of 697.92 g/mol, XLogP of 7.49, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-sulfopropyl)inden-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid is sourced from PubChem (CID 23586442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).