tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate

C42H41K4N5O12 — CID 44624683

IUPACtetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate
SMILESCN(C)c1ccc2c(-c3ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc4ccc(C(=O)CC[NH-])cc4N(CC(=O)[O-])CC(=O)[O-])c3)c3ccc(=[N+](C)C)cc-3oc2c1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C42H45N5O12.4K/c1-44(2)27-7-9-29-35(19-27)59-36-20-28(45(3)4)8-10-30(36)42(29)26-5-11-31(46(21-38(49)50)22-39(51)52)37(18-26)58-16-15-57-34-12-6-25(33(48)13-14-43)17-32(34)47(23-40(53)54)24-41(55)56;;;;/h5-12,17-20,43H,13-16,21-24H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56);;;;/q;4*+1/p-4
InChIKeyFXUSVQLKIFLUHI-UHFFFAOYSA-J
MW964.20 g/mol
LogP-12.99
Rot. Bonds20

About tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate

tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate (PubChem CID 44624683) has the molecular formula C42H41K4N5O12 and a molecular weight of 964.20 g/mol. Its IUPAC name is tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate.

Molecular Properties

Compound Nametetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate
PubChem CID44624683
Molecular FormulaC42H41K4N5O12
Molecular Weight964.20 g/mol
Exact Mass963.13
IUPAC Nametetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate
SMILESCN(C)c1ccc2c(-c3ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc4ccc(C(=O)CC[NH-])cc4N(CC(=O)[O-])CC(=O)[O-])c3)c3ccc(=[N+](C)C)cc-3oc2c1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C42H45N5O12.4K/c1-44(2)27-7-9-29-35(19-27)59-36-20-28(45(3)4)8-10-30(36)42(29)26-5-11-31(46(21-38(49)50)22-39(51)52)37(18-26)58-16-15-57-34-12-6-25(33(48)13-14-43)17-32(34)47(23-40(53)54)24-41(55)56;;;;/h5-12,17-20,43H,13-16,21-24H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56);;;;/q;4*+1/p-4
InChIKeyFXUSVQLKIFLUHI-UHFFFAOYSA-J
XLogP-12.99
TPSA245.72 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.20
LogP ≤ 5-12.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 44624684
2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate
CID 58321364
[9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 59831267
[9-[4-[bis(2-ethoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-4-(2-oxopropyl)phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;ethyl 2-[2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-4-ethylphenoxy]ethoxy]-N-(2-ethoxy-2-oxoethyl)-4-formylanilino]acetate
CID 159527565
tetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 44624758
4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate
CID 59839462
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 177369329
[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
CID 45267002
[9-[4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 123764098
acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 175408161
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate?
The IUPAC name of tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate (CID 44624683) is tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate.
What is the SMILES notation for tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate?
The canonical SMILES for tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate is CN(C)c1ccc2c(-c3ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc4ccc(C(=O)CC[NH-])cc4N(CC(=O)[O-])CC(=O)[O-])c3)c3ccc(=[N+](C)C)cc-3oc2c1.[K+].[K+].[K+].[K+].
What is the InChIKey of tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate?
The InChIKey is FXUSVQLKIFLUHI-UHFFFAOYSA-J. The full InChI is InChI=1S/C42H45N5O12.4K/c1-44(2)27-7-9-29-35(19-27)59-36-20-28(45(3)4)8-10-30(36)42(29)26-5-11-31(46(21-38(49)50)22-39(51)52)37(18-26)58-16-15-57-34-12-6-25(33(48)13-14-43)17-32(34)47(23-40(53)54)24-41(55)56;;;;/h5-12,17-20,43H,13-16,21-24H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56);;;;/q;4*+1/p-4.
What are the key properties of tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate?
tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate has a molecular weight of 964.20 g/mol, XLogP of -12.99, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate is sourced from PubChem (CID 44624683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).