americium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium

C36H40AmN3O6+ — CID 173486788

IUPACamericium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium
SMILESCCc1ccc(OC)cc1OCCOc1cc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(CNC)ccc23)ccc1NCC(=O)O.[Am]
InChIInChI=1S/C36H39N3O6.Am/c1-6-24-8-11-27(42-5)20-31(24)43-15-16-44-34-18-25(9-14-30(34)38-22-35(40)41)36-28-12-7-23(21-37-2)17-32(28)45-33-19-26(39(3)4)10-13-29(33)36;/h7-14,17-20,37H,6,15-16,21-22H2,1-5H3,(H,40,41);/p+1
InChIKeyWENRXIGGOHCXMW-UHFFFAOYSA-O
MW853.73 g/mol
LogP5.48
Rot. Bonds13

About americium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium

americium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium (PubChem CID 173486788) has the molecular formula C36H40AmN3O6+ and a molecular weight of 853.73 g/mol. Its IUPAC name is americium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Nameamericium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium
PubChem CID173486788
Molecular FormulaC36H40AmN3O6+
Molecular Weight853.73 g/mol
Exact Mass851.35
IUPAC Nameamericium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium
SMILESCCc1ccc(OC)cc1OCCOc1cc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(CNC)ccc23)ccc1NCC(=O)O.[Am]
InChIInChI=1S/C36H39N3O6.Am/c1-6-24-8-11-27(42-5)20-31(24)43-15-16-44-34-18-25(9-14-30(34)38-22-35(40)41)36-28-12-7-23(21-37-2)17-32(28)45-33-19-26(39(3)4)10-13-29(33)36;/h7-14,17-20,37H,6,15-16,21-22H2,1-5H3,(H,40,41);/p+1
InChIKeyWENRXIGGOHCXMW-UHFFFAOYSA-O
XLogP5.48
TPSA105.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.73
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
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-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
[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
[9-[4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 123764098
[9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium
CID 70988300
[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
CID 45267002
3-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687548
1-[4-methoxy-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 61268710
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
6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708799
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399

Frequently Asked Questions

What is the IUPAC name of americium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of americium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium (CID 173486788) is americium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for americium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for americium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium is CCc1ccc(OC)cc1OCCOc1cc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(CNC)ccc23)ccc1NCC(=O)O.[Am].
What is the InChIKey of americium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is WENRXIGGOHCXMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H39N3O6.Am/c1-6-24-8-11-27(42-5)20-31(24)43-15-16-44-34-18-25(9-14-30(34)38-22-35(40)41)36-28-12-7-23(21-37-2)17-32(28)45-33-19-26(39(3)4)10-13-29(33)36;/h7-14,17-20,37H,6,15-16,21-22H2,1-5H3,(H,40,41);/p+1.
What are the key properties of americium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium?
americium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 853.73 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for americium;[9-[4-(carboxymethylamino)-3-[2-(2-ethyl-5-methoxyphenoxy)ethoxy]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 173486788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).