6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid

C43H48N6O3 — CID 153488729

IUPAC6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=C1C=C/C(=N\CCN(CCc2ccccn2)Cc2ccccn2)C=C1C(=O)O
InChIInChI=1S/C43H48N6O3/c1-5-48(6-2)34-16-19-37-40(28-34)52-41-29-35(49(7-3)8-4)17-20-38(41)42(37)36-18-15-32(27-39(36)43(50)51)46-24-26-47(30-33-14-10-12-23-45-33)25-21-31-13-9-11-22-44-31/h9-20,22-23,27-29H,5-8,21,24-26,30H2,1-4H3,(H,50,51)/b46-32+
InChIKeyJEBYOBWYRZJALE-LGDHCNBZSA-N
MW696.90 g/mol
LogP7.84
Rot. Bonds15

About 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid

6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 153488729) has the molecular formula C43H48N6O3 and a molecular weight of 696.90 g/mol. Its IUPAC name is 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid
PubChem CID153488729
Molecular FormulaC43H48N6O3
Molecular Weight696.90 g/mol
Exact Mass696.38
IUPAC Name6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=C1C=C/C(=N\CCN(CCc2ccccn2)Cc2ccccn2)C=C1C(=O)O
InChIInChI=1S/C43H48N6O3/c1-5-48(6-2)34-16-19-37-40(28-34)52-41-29-35(49(7-3)8-4)17-20-38(41)42(37)36-18-15-32(27-39(36)43(50)51)46-24-26-47(30-33-14-10-12-23-45-33)25-21-31-13-9-11-22-44-31/h9-20,22-23,27-29H,5-8,21,24-26,30H2,1-4H3,(H,50,51)/b46-32+
InChIKeyJEBYOBWYRZJALE-LGDHCNBZSA-N
XLogP7.84
TPSA94.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.90
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid with MolForge

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Related Compounds

3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid
CID 20591590
2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
CID 59411965
N-methyl-2-pyridin-2-yl-N-(pyridin-2-ylmethyl)ethanamine;oxalic acid
CID 2845946
3-bromo-5-[ethyl(pyridin-2-ylmethyl)amino]benzoic acid
CID 102823195
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
3-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 102822634
3-[[2-(diethylamino)-2-oxoethyl]-(pyridin-2-ylmethyl)amino]propanoic acid
CID 82327071
2-amino-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 104500194
3-(3,5-dimethylphenyl)-1-ethyl-1-(2-pyridin-2-ylethyl)urea
CID 23767643
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036
3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(diethylamino)-2-methylphenyl]propanamide
CID 113120329
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278

Frequently Asked Questions

What is the IUPAC name of 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid (CID 153488729) is 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=C1C=C/C(=N\CCN(CCc2ccccn2)Cc2ccccn2)C=C1C(=O)O.
What is the InChIKey of 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is JEBYOBWYRZJALE-LGDHCNBZSA-N. The full InChI is InChI=1S/C43H48N6O3/c1-5-48(6-2)34-16-19-37-40(28-34)52-41-29-35(49(7-3)8-4)17-20-38(41)42(37)36-18-15-32(27-39(36)43(50)51)46-24-26-47(30-33-14-10-12-23-45-33)25-21-31-13-9-11-22-44-31/h9-20,22-23,27-29H,5-8,21,24-26,30H2,1-4H3,(H,50,51)/b46-32+.
What are the key properties of 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid?
6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 696.90 g/mol, XLogP of 7.84, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 153488729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).