6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid

C43H41N4O8+ — CID 169488379

IUPAC6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
SMILESCC1(C)C(C=C2C(=O)C(/C=C3\N(CCCCCC(=O)O)c4ccc5ccccc5c4C3(C)C)=C2O)=[N+](Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C43H40N4O8/c1-42(2)33-14-9-10-15-34(33)45(25-26-20-28(46(52)53)22-29(21-26)47(54)55)36(42)23-31-40(50)32(41(31)51)24-37-43(3,4)39-30-13-8-7-12-27(30)17-18-35(39)44(37)19-11-5-6-16-38(48)49/h7-10,12-15,17-18,20-24H,5-6,11,16,19,25H2,1-4H3,(H-,48,49,50,51)/p+1
InChIKeyNCUXHQYPXHQGED-UHFFFAOYSA-O
MW741.82 g/mol
LogP8.88
Rot. Bonds12

About 6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid

6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid (PubChem CID 169488379) has the molecular formula C43H41N4O8+ and a molecular weight of 741.82 g/mol. Its IUPAC name is 6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
PubChem CID169488379
Molecular FormulaC43H41N4O8+
Molecular Weight741.82 g/mol
Exact Mass741.29
IUPAC Name6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
SMILESCC1(C)C(C=C2C(=O)C(/C=C3\N(CCCCCC(=O)O)c4ccc5ccccc5c4C3(C)C)=C2O)=[N+](Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C43H40N4O8/c1-42(2)33-14-9-10-15-34(33)45(25-26-20-28(46(52)53)22-29(21-26)47(54)55)36(42)23-31-40(50)32(41(31)51)24-37-43(3,4)39-30-13-8-7-12-27(30)17-18-35(39)44(37)19-11-5-6-16-38(48)49/h7-10,12-15,17-18,20-24H,5-6,11,16,19,25H2,1-4H3,(H-,48,49,50,51)/p+1
InChIKeyNCUXHQYPXHQGED-UHFFFAOYSA-O
XLogP8.88
TPSA167.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.82
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid with MolForge

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Related Compounds

6-[(2Z)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 137169568
6-[(2Z)-2-[[(3E)-3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 13008127
3-[1-hexyl-2-[[3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4,5-dioxocyclopenten-1-yl]methylidene]-3,3-dimethylindol-5-yl]propanoic acid
CID 153294110
4-[[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;methane
CID 157485605
(4E)-3-hydroxy-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 46835018
4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123555043
2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 73024965
4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
CID 54322839
(4Z)-4-[(1-hex-5-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hex-5-ynyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58325770
3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid
CID 139261578
(5Z)-5-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1-dimethyl-3-octylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 59687361
4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 163801963

Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?
The IUPAC name of 6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid (CID 169488379) is 6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid is CC1(C)C(C=C2C(=O)C(/C=C3\N(CCCCCC(=O)O)c4ccc5ccccc5c4C3(C)C)=C2O)=[N+](Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?
The InChIKey is NCUXHQYPXHQGED-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H40N4O8/c1-42(2)33-14-9-10-15-34(33)45(25-26-20-28(46(52)53)22-29(21-26)47(54)55)36(42)23-31-40(50)32(41(31)51)24-37-43(3,4)39-30-13-8-7-12-27(30)17-18-35(39)44(37)19-11-5-6-16-38(48)49/h7-10,12-15,17-18,20-24H,5-6,11,16,19,25H2,1-4H3,(H-,48,49,50,51)/p+1.
What are the key properties of 6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?
6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid has a molecular weight of 741.82 g/mol, XLogP of 8.88, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid is sourced from PubChem (CID 169488379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).