6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid

C52H48I2N6O8 — CID 171380585

IUPAC6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2=C1C=C/C(=N\C(=O)CI)C=C1C(=O)O.CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2=C1C=C/C(=N\C(=O)CI)C=C1C(=O)O
InChIInChI=1S/2C26H24IN3O4/c2*1-29(2)16-6-9-19-22(12-16)34-23-13-17(30(3)4)7-10-20(23)25(19)18-8-5-15(28-24(31)14-27)11-21(18)26(32)33/h2*5-13H,14H2,1-4H3,(H,32,33)/b2*28-15+
InChIKeyYVDAJBNKXNRZCZ-AHVIDAKYSA-N
MW1138.80 g/mol
LogP9.42
Rot. Bonds8

About 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid

6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 171380585) has the molecular formula C52H48I2N6O8 and a molecular weight of 1138.80 g/mol. Its IUPAC name is 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID171380585
Molecular FormulaC52H48I2N6O8
Molecular Weight1138.80 g/mol
Exact Mass1138.16
IUPAC Name6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2=C1C=C/C(=N\C(=O)CI)C=C1C(=O)O.CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2=C1C=C/C(=N\C(=O)CI)C=C1C(=O)O
InChIInChI=1S/2C26H24IN3O4/c2*1-29(2)16-6-9-19-22(12-16)34-23-13-17(30(3)4)7-10-20(23)25(19)18-8-5-15(28-24(31)14-27)11-21(18)26(32)33/h2*5-13H,14H2,1-4H3,(H,32,33)/b2*28-15+
InChIKeyYVDAJBNKXNRZCZ-AHVIDAKYSA-N
XLogP9.42
TPSA164.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.80
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid (CID 171380585) is 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid is CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2=C1C=C/C(=N\C(=O)CI)C=C1C(=O)O.CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2=C1C=C/C(=N\C(=O)CI)C=C1C(=O)O.
What is the InChIKey of 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is YVDAJBNKXNRZCZ-AHVIDAKYSA-N. The full InChI is InChI=1S/2C26H24IN3O4/c2*1-29(2)16-6-9-19-22(12-16)34-23-13-17(30(3)4)7-10-20(23)25(19)18-8-5-15(28-24(31)14-27)11-21(18)26(32)33/h2*5-13H,14H2,1-4H3,(H,32,33)/b2*28-15+.
What are the key properties of 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid?
6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 1138.80 g/mol, XLogP of 9.42, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 171380585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).