[9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium

C41H40N3O10S2+ — CID 153443735

IUPAC[9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium
SMILESCN(CCCC(=O)O)C(=O)c1ccccc1-c1c2cc/c(=[NH+]\CCc3ccc(S(=O)(=O)O)cc3)cc-2oc2cc(NCCc3ccc(S(=O)(=O)O)cc3)ccc12
InChIInChI=1S/C41H39N3O10S2/c1-44(24-4-7-39(45)46)41(47)34-6-3-2-5-33(34)40-35-18-12-29(42-22-20-27-8-14-31(15-9-27)55(48,49)50)25-37(35)54-38-26-30(13-19-36(38)40)43-23-21-28-10-16-32(17-11-28)56(51,52)53/h2-3,5-6,8-19,25-26,42H,4,7,20-24H2,1H3,(H,45,46)(H,48,49,50)(H,51,52,53)/p+1/b43-30+
InChIKeyQGQGXORWTNQGKJ-BJSJXSMNSA-O
MW798.92 g/mol
LogP4.51
Rot. Bonds15

About [9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium

[9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium (PubChem CID 153443735) has the molecular formula C41H40N3O10S2+ and a molecular weight of 798.92 g/mol. Its IUPAC name is [9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium.

Molecular Properties

Compound Name[9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium
PubChem CID153443735
Molecular FormulaC41H40N3O10S2+
Molecular Weight798.92 g/mol
Exact Mass798.21
IUPAC Name[9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium
SMILESCN(CCCC(=O)O)C(=O)c1ccccc1-c1c2cc/c(=[NH+]\CCc3ccc(S(=O)(=O)O)cc3)cc-2oc2cc(NCCc3ccc(S(=O)(=O)O)cc3)ccc12
InChIInChI=1S/C41H39N3O10S2/c1-44(24-4-7-39(45)46)41(47)34-6-3-2-5-33(34)40-35-18-12-29(42-22-20-27-8-14-31(15-9-27)55(48,49)50)25-37(35)54-38-26-30(13-19-36(38)40)43-23-21-28-10-16-32(17-11-28)56(51,52)53/h2-3,5-6,8-19,25-26,42H,4,7,20-24H2,1H3,(H,45,46)(H,48,49,50)(H,51,52,53)/p+1/b43-30+
InChIKeyQGQGXORWTNQGKJ-BJSJXSMNSA-O
XLogP4.51
TPSA205.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.92
LogP ≤ 54.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane
CID 158489804
9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid
CID 162054143
bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
CID 139595415
[9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid
CID 90934943
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid
CID 10075181
diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium
CID 58174024
2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate
CID 170847356
3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 169450249
2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate
CID 135611673
[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 54134167
3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid
CID 170260901

Frequently Asked Questions

What is the IUPAC name of [9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium?
The IUPAC name of [9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium (CID 153443735) is [9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium.
What is the SMILES notation for [9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium?
The canonical SMILES for [9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium is CN(CCCC(=O)O)C(=O)c1ccccc1-c1c2cc/c(=[NH+]\CCc3ccc(S(=O)(=O)O)cc3)cc-2oc2cc(NCCc3ccc(S(=O)(=O)O)cc3)ccc12.
What is the InChIKey of [9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium?
The InChIKey is QGQGXORWTNQGKJ-BJSJXSMNSA-O. The full InChI is InChI=1S/C41H39N3O10S2/c1-44(24-4-7-39(45)46)41(47)34-6-3-2-5-33(34)40-35-18-12-29(42-22-20-27-8-14-31(15-9-27)55(48,49)50)25-37(35)54-38-26-30(13-19-36(38)40)43-23-21-28-10-16-32(17-11-28)56(51,52)53/h2-3,5-6,8-19,25-26,42H,4,7,20-24H2,1H3,(H,45,46)(H,48,49,50)(H,51,52,53)/p+1/b43-30+.
What are the key properties of [9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium?
[9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium has a molecular weight of 798.92 g/mol, XLogP of 4.51, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium is sourced from PubChem (CID 153443735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).