6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid

C39H41N4O8+ — CID 173114091

IUPAC6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
SMILESCC1(C)C(=CC2C(=O)C(=CC3=[N+](CCCCCC(=O)O)c4ccccc4C3(C)C)C2O)N(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C39H40N4O8/c1-38(2)29-12-7-9-14-31(29)40(17-11-5-6-16-35(44)45)33(38)21-27-36(46)28(37(27)47)22-34-39(3,4)30-13-8-10-15-32(30)41(34)23-24-18-25(42(48)49)20-26(19-24)43(50)51/h7-10,12-15,18-22,28,36,46H,5-6,11,16-17,23H2,1-4H3/p+1
InChIKeyZJYDGNZFEKOFSC-UHFFFAOYSA-O
MW693.78 g/mol
LogP6.89
Rot. Bonds12

About 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid

6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (PubChem CID 173114091) has the molecular formula C39H41N4O8+ and a molecular weight of 693.78 g/mol. Its IUPAC name is 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
PubChem CID173114091
Molecular FormulaC39H41N4O8+
Molecular Weight693.78 g/mol
Exact Mass693.29
IUPAC Name6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
SMILESCC1(C)C(=CC2C(=O)C(=CC3=[N+](CCCCCC(=O)O)c4ccccc4C3(C)C)C2O)N(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C39H40N4O8/c1-38(2)29-12-7-9-14-31(29)40(17-11-5-6-16-35(44)45)33(38)21-27-36(46)28(37(27)47)22-34-39(3,4)30-13-8-10-15-32(30)41(34)23-24-18-25(42(48)49)20-26(19-24)43(50)51/h7-10,12-15,18-22,28,36,46H,5-6,11,16-17,23H2,1-4H3/p+1
InChIKeyZJYDGNZFEKOFSC-UHFFFAOYSA-O
XLogP6.89
TPSA167.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.78
LogP ≤ 56.89
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-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid with MolForge

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Related Compounds

3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one
CID 56634821
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
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
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 112758622
6-[2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 175153013
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
6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
CID 171364034
5-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]pentyl-triethylazanium
CID 163520039
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
(4Z)-4-[[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 163355291
6-[(2E)-2-[2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 178184435

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (CID 173114091) is 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is CC1(C)C(=CC2C(=O)C(=CC3=[N+](CCCCCC(=O)O)c4ccccc4C3(C)C)C2O)N(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
The InChIKey is ZJYDGNZFEKOFSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H40N4O8/c1-38(2)29-12-7-9-14-31(29)40(17-11-5-6-16-35(44)45)33(38)21-27-36(46)28(37(27)47)22-34-39(3,4)30-13-8-10-15-32(30)41(34)23-24-18-25(42(48)49)20-26(19-24)43(50)51/h7-10,12-15,18-22,28,36,46H,5-6,11,16-17,23H2,1-4H3/p+1.
What are the key properties of 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid has a molecular weight of 693.78 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 173114091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).