tetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate

C46H39FK4N4O13 — CID 44624758

IUPACtetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCN(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3cc(-c4ccc(OCCOc5cc(F)cc(N(CC(=O)[O-])CC(=O)[O-])c5)c(N(CC(=O)[O-])CC(=O)[O-])c4)c(=[N+](C)C)cc-3oc2c1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C46H43FN4O13.4K/c1-48(2)28-10-11-33-39(19-28)64-40-21-36(49(3)4)34(20-35(40)45(33)31-7-5-6-8-32(31)46(60)61)26-9-12-38(37(15-26)51(24-43(56)57)25-44(58)59)63-14-13-62-30-17-27(47)16-29(18-30)50(22-41(52)53)23-42(54)55;;;;/h5-12,15-21H,13-14,22-25H2,1-4H3,(H4-,52,53,54,55,56,57,58,59,60,61);;;;/q;4*+1/p-4
InChIKeyCCKCKOISYKOYRS-UHFFFAOYSA-J
MW1031.22 g/mol
LogP-13.44
Rot. Bonds19

About tetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate

tetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 44624758) has the molecular formula C46H39FK4N4O13 and a molecular weight of 1031.22 g/mol. Its IUPAC name is tetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Nametetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate
PubChem CID44624758
Molecular FormulaC46H39FK4N4O13
Molecular Weight1031.22 g/mol
Exact Mass1030.10
IUPAC Nametetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCN(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3cc(-c4ccc(OCCOc5cc(F)cc(N(CC(=O)[O-])CC(=O)[O-])c5)c(N(CC(=O)[O-])CC(=O)[O-])c4)c(=[N+](C)C)cc-3oc2c1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C46H43FN4O13.4K/c1-48(2)28-10-11-33-39(19-28)64-40-21-36(49(3)4)34(20-35(40)45(33)31-7-5-6-8-32(31)46(60)61)26-9-12-38(37(15-26)51(24-43(56)57)25-44(58)59)63-14-13-62-30-17-27(47)16-29(18-30)50(22-41(52)53)23-42(54)55;;;;/h5-12,15-21H,13-14,22-25H2,1-4H3,(H4-,52,53,54,55,56,57,58,59,60,61);;;;/q;4*+1/p-4
InChIKeyCCKCKOISYKOYRS-UHFFFAOYSA-J
XLogP-13.44
TPSA244.98 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.22
LogP ≤ 5-13.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'}

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Related Compounds

CID 175727431
CID 175727431
2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate
CID 58321364
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
3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 169450249
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
[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-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate
CID 20760987
[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
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
5-chlorosulfonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177399590

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate?
The IUPAC name of 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) is tetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate.
What is the SMILES notation for tetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate?
The canonical SMILES for tetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate is CN(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3cc(-c4ccc(OCCOc5cc(F)cc(N(CC(=O)[O-])CC(=O)[O-])c5)c(N(CC(=O)[O-])CC(=O)[O-])c4)c(=[N+](C)C)cc-3oc2c1.[K+].[K+].[K+].[K+].
What is the InChIKey of tetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate?
The InChIKey is CCKCKOISYKOYRS-UHFFFAOYSA-J. The full InChI is InChI=1S/C46H43FN4O13.4K/c1-48(2)28-10-11-33-39(19-28)64-40-21-36(49(3)4)34(20-35(40)45(33)31-7-5-6-8-32(31)46(60)61)26-9-12-38(37(15-26)51(24-43(56)57)25-44(58)59)63-14-13-62-30-17-27(47)16-29(18-30)50(22-41(52)53)23-42(54)55;;;;/h5-12,15-21H,13-14,22-25H2,1-4H3,(H4-,52,53,54,55,56,57,58,59,60,61);;;;/q;4*+1/p-4.
What are the key properties of tetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate?
tetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1031.22 g/mol, XLogP of -13.44, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapotassium;2-[2-[3-[bis(carboxylatomethyl)amino]-4-[2-[3-[bis(carboxylatomethyl)amino]-5-fluorophenoxy]ethoxy]phenyl]-6-(dimethylamino)-3-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 44624758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).