1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid

C33H39N2O6+ — CID 102507856

IUPAC1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid
SMILESCCCCN(CCCC)c1ccc(C2=C(O)C(=CC3=[N+](CCC(=O)O)c4ccc(C(=O)O)cc4C3(C)C)C2=O)cc1
InChIInChI=1S/C33H38N2O6/c1-5-7-16-34(17-8-6-2)23-12-9-21(10-13-23)29-30(38)24(31(29)39)20-27-33(3,4)25-19-22(32(40)41)11-14-26(25)35(27)18-15-28(36)37/h9-14,19-20H,5-8,15-18H2,1-4H3,(H2-,36,37,38,39,40,41)/p+1
InChIKeyHMXIABOLPDXXRM-UHFFFAOYSA-O
MW559.68 g/mol
LogP6.12
Rot. Bonds13

About 1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid

1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid (PubChem CID 102507856) has the molecular formula C33H39N2O6+ and a molecular weight of 559.68 g/mol. Its IUPAC name is 1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid
PubChem CID102507856
Molecular FormulaC33H39N2O6+
Molecular Weight559.68 g/mol
Exact Mass559.28
IUPAC Name1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid
SMILESCCCCN(CCCC)c1ccc(C2=C(O)C(=CC3=[N+](CCC(=O)O)c4ccc(C(=O)O)cc4C3(C)C)C2=O)cc1
InChIInChI=1S/C33H38N2O6/c1-5-7-16-34(17-8-6-2)23-12-9-21(10-13-23)29-30(38)24(31(29)39)20-27-33(3,4)25-19-22(32(40)41)11-14-26(25)35(27)18-15-28(36)37/h9-14,19-20H,5-8,15-18H2,1-4H3,(H2-,36,37,38,39,40,41)/p+1
InChIKeyHMXIABOLPDXXRM-UHFFFAOYSA-O
XLogP6.12
TPSA118.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-[1-butyl-2-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177438146
2-[(E)-[3-[4-[4,12-bis[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 177456067
6-[2-[(Z)-[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 25184124
2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 89433116
4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate
CID 101252092
2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 76666854
2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
CID 101394919
(4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
CID 132511772
5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate
CID 159170001
1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 58526611
(4Z)-2-[(2E)-1-butyl-2-[[(3E)-3-[[1-butyl-5-[(3Z)-3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177392053
2-[2-[4-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-N-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]phenyl]anilino]phenyl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 101240062

Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid?
The IUPAC name of 1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid (CID 102507856) is 1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid.
What is the SMILES notation for 1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid?
The canonical SMILES for 1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid is CCCCN(CCCC)c1ccc(C2=C(O)C(=CC3=[N+](CCC(=O)O)c4ccc(C(=O)O)cc4C3(C)C)C2=O)cc1.
What is the InChIKey of 1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid?
The InChIKey is HMXIABOLPDXXRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H38N2O6/c1-5-7-16-34(17-8-6-2)23-12-9-21(10-13-23)29-30(38)24(31(29)39)20-27-33(3,4)25-19-22(32(40)41)11-14-26(25)35(27)18-15-28(36)37/h9-14,19-20H,5-8,15-18H2,1-4H3,(H2-,36,37,38,39,40,41)/p+1.
What are the key properties of 1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid?
1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid has a molecular weight of 559.68 g/mol, XLogP of 6.12, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid is sourced from PubChem (CID 102507856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).