2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid

C36H31N4O10S+ — CID 74059710

IUPAC2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid
SMILESCC1(C)C(=CC=Cc2oc3ccccc3[n+]2Cc2ccc(CC(=O)O)cc2)N(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccc(SOOO)cc21
InChIInChI=1S/C36H30N4O10S/c1-36(2)29-20-28(51-50-49-47)14-15-30(29)37(22-25-16-26(39(43)44)19-27(17-25)40(45)46)33(36)8-5-9-34-38(31-6-3-4-7-32(31)48-34)21-24-12-10-23(11-13-24)18-35(41)42/h3-17,19-20H,18,21-22H2,1-2H3,(H-,41,42,47)/p+1
InChIKeyPBESHNLXMWYPIS-UHFFFAOYSA-O
MW711.73 g/mol
LogP7.54
Rot. Bonds13

About 2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid

2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid (PubChem CID 74059710) has the molecular formula C36H31N4O10S+ and a molecular weight of 711.73 g/mol. Its IUPAC name is 2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid
PubChem CID74059710
Molecular FormulaC36H31N4O10S+
Molecular Weight711.73 g/mol
Exact Mass711.18
IUPAC Name2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid
SMILESCC1(C)C(=CC=Cc2oc3ccccc3[n+]2Cc2ccc(CC(=O)O)cc2)N(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccc(SOOO)cc21
InChIInChI=1S/C36H30N4O10S/c1-36(2)29-20-28(51-50-49-47)14-15-30(29)37(22-25-16-26(39(43)44)19-27(17-25)40(45)46)33(36)8-5-9-34-38(31-6-3-4-7-32(31)48-34)21-24-12-10-23(11-13-24)18-35(41)42/h3-17,19-20H,18,21-22H2,1-2H3,(H-,41,42,47)/p+1
InChIKeyPBESHNLXMWYPIS-UHFFFAOYSA-O
XLogP7.54
TPSA182.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.73
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate
CID 140579385
2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium
CID 162275101
1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one
CID 76681207
dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 59576257
potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate
CID 161356647
2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid
CID 58648847
2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 59098575
6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid
CID 59060427
2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium
CID 173480486
6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 59439515
[(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123448130
6-[(2Z)-2-[(2E,4E)-5-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-nitro-2H-indol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 22609052

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid (CID 74059710) is 2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid is CC1(C)C(=CC=Cc2oc3ccccc3[n+]2Cc2ccc(CC(=O)O)cc2)N(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccc(SOOO)cc21.
What is the InChIKey of 2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid?
The InChIKey is PBESHNLXMWYPIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H30N4O10S/c1-36(2)29-20-28(51-50-49-47)14-15-30(29)37(22-25-16-26(39(43)44)19-27(17-25)40(45)46)33(36)8-5-9-34-38(31-6-3-4-7-32(31)48-34)21-24-12-10-23(11-13-24)18-35(41)42/h3-17,19-20H,18,21-22H2,1-2H3,(H-,41,42,47)/p+1.
What are the key properties of 2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid?
2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid has a molecular weight of 711.73 g/mol, XLogP of 7.54, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 74059710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).