2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid

C42H59N2O6S2+ — CID 90439989

IUPAC2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid
SMILESCCCCN1/C(=C/C=C2\CCCC(CCC3=[N+](CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2C(C)(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C42H58N2O6S2/c1-9-10-26-43-35-19-12-11-18-33(35)41(5,6)37(43)24-20-30-16-15-17-31(39(30)40(2,3)4)21-25-38-42(7,8)34-29-32(52(48,49)50)22-23-36(34)44(38)27-13-14-28-51(45,46)47/h11-12,18-20,22-24,29H,9-10,13-17,21,25-28H2,1-8H3,(H-,45,46,47,48,49,50)/p+1/b30-20+,37-24+
InChIKeyVZEMBYKNTAQGJU-QSZYDKDJSA-O
MW752.08 g/mol
LogP9.69
Rot. Bonds13

About 2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid

2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid (PubChem CID 90439989) has the molecular formula C42H59N2O6S2+ and a molecular weight of 752.08 g/mol. Its IUPAC name is 2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

Compound Name2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid
PubChem CID90439989
Molecular FormulaC42H59N2O6S2+
Molecular Weight752.08 g/mol
Exact Mass751.38
IUPAC Name2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid
SMILESCCCCN1/C(=C/C=C2\CCCC(CCC3=[N+](CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2C(C)(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C42H58N2O6S2/c1-9-10-26-43-35-19-12-11-18-33(35)41(5,6)37(43)24-20-30-16-15-17-31(39(30)40(2,3)4)21-25-38-42(7,8)34-29-32(52(48,49)50)22-23-36(34)44(38)27-13-14-28-51(45,46)47/h11-12,18-20,22-24,29H,9-10,13-17,21,25-28H2,1-8H3,(H-,45,46,47,48,49,50)/p+1/b30-20+,37-24+
InChIKeyVZEMBYKNTAQGJU-QSZYDKDJSA-O
XLogP9.69
TPSA114.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.08
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid
CID 157276855
(2E)-2-[(2E)-2-[3-[(E)-2-(1-hexyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 129089471
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
CID 140801679
(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(2-formyloxyethylamino)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 163946339
(2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 56969344
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 10259348
2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 158240797
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
4-[(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 89267372
sodium tris(5-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzene-1,3-disulfonic acid)
CID 44544508
6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 159790448
3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]phenyl]propanoic acid
CID 122534772

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid?
The IUPAC name of 2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid (CID 90439989) is 2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid.
What is the SMILES notation for 2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid?
The canonical SMILES for 2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid is CCCCN1/C(=C/C=C2\CCCC(CCC3=[N+](CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2C(C)(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid?
The InChIKey is VZEMBYKNTAQGJU-QSZYDKDJSA-O. The full InChI is InChI=1S/C42H58N2O6S2/c1-9-10-26-43-35-19-12-11-18-33(35)41(5,6)37(43)24-20-30-16-15-17-31(39(30)40(2,3)4)21-25-38-42(7,8)34-29-32(52(48,49)50)22-23-36(34)44(38)27-13-14-28-51(45,46)47/h11-12,18-20,22-24,29H,9-10,13-17,21,25-28H2,1-8H3,(H-,45,46,47,48,49,50)/p+1/b30-20+,37-24+.
What are the key properties of 2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid?
2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid has a molecular weight of 752.08 g/mol, XLogP of 9.69, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3E)-2-tert-butyl-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 90439989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).