[9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C42H46N5O12+ — CID 44624684

IUPAC[9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(N(CC(=O)O)CC(=O)O)c(OCCOc4ccc(C(=O)CCN)cc4N(CC(=O)O)CC(=O)O)c3)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C42H45N5O12/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/h5-12,17-20H,13-16,21-24,43H2,1-4H3,(H3-,49,50,51,52,53,54,55,56)/p+1
InChIKeyJNSHADPTJKXYBQ-UHFFFAOYSA-O
MW812.85 g/mol
LogP3.24
Rot. Bonds20

About [9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 44624684) has the molecular formula C42H46N5O12+ and a molecular weight of 812.85 g/mol. Its IUPAC name is [9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID44624684
Molecular FormulaC42H46N5O12+
Molecular Weight812.85 g/mol
Exact Mass812.31
IUPAC Name[9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(N(CC(=O)O)CC(=O)O)c(OCCOc4ccc(C(=O)CCN)cc4N(CC(=O)O)CC(=O)O)c3)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C42H45N5O12/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/h5-12,17-20H,13-16,21-24,43H2,1-4H3,(H3-,49,50,51,52,53,54,55,56)/p+1
InChIKeyJNSHADPTJKXYBQ-UHFFFAOYSA-O
XLogP3.24
TPSA236.62 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.85
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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 [9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium 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

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
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
acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 175408161
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
CID 45267002
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
[9-[4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 123764098
[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 177369329
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
[9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 160513209

Frequently Asked Questions

What is the IUPAC name of [9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [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) is [9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(N(CC(=O)O)CC(=O)O)c(OCCOc4ccc(C(=O)CCN)cc4N(CC(=O)O)CC(=O)O)c3)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is JNSHADPTJKXYBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H45N5O12/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/h5-12,17-20H,13-16,21-24,43H2,1-4H3,(H3-,49,50,51,52,53,54,55,56)/p+1.
What are the key properties of [9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 812.85 g/mol, XLogP of 3.24, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 44624684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).