[9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C58H45N4O12+ — CID 102587701

IUPAC[9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)N[C@@H](Cc4ccc(C#CCNC(=O)c5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)cc4)C(=O)O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C58H44N4O12/c1-61(2)35-13-19-41-48(27-35)73-49-28-36(62(3)4)14-20-42(49)52(41)40-18-12-34(26-46(40)57(69)70)55(66)60-47(58(71)72)24-32-9-7-31(8-10-32)6-5-23-59-54(65)33-11-17-39(45(25-33)56(67)68)53-43-21-15-37(63)29-50(43)74-51-30-38(64)16-22-44(51)53/h7-22,25-30,47H,23-24H2,1-4H3,(H5-,59,60,63,64,65,66,67,68,69,70,71,72)/p+1/t47-/m0/s1
InChIKeyOIVYMTREXUUTET-MFERNQICSA-O
MW990.01 g/mol
LogP7.49
Rot. Bonds12

About [9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 102587701) has the molecular formula C58H45N4O12+ and a molecular weight of 990.01 g/mol. Its IUPAC name is [9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID102587701
Molecular FormulaC58H45N4O12+
Molecular Weight990.01 g/mol
Exact Mass989.30
IUPAC Name[9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)N[C@@H](Cc4ccc(C#CCNC(=O)c5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)cc4)C(=O)O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C58H44N4O12/c1-61(2)35-13-19-41-48(27-35)73-49-28-36(62(3)4)14-20-42(49)52(41)40-18-12-34(26-46(40)57(69)70)55(66)60-47(58(71)72)24-32-9-7-31(8-10-32)6-5-23-59-54(65)33-11-17-39(45(25-33)56(67)68)53-43-21-15-37(63)29-50(43)74-51-30-38(64)16-22-44(51)53/h7-22,25-30,47H,23-24H2,1-4H3,(H5-,59,60,63,64,65,66,67,68,69,70,71,72)/p+1/t47-/m0/s1
InChIKeyOIVYMTREXUUTET-MFERNQICSA-O
XLogP7.49
TPSA239.93 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.01
LogP ≤ 57.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]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

[9-[2-carboxy-4-[5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 89003496
5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 166798987
[9-[4-[[(2S,5S)-6-amino-1-(carboxymethylamino)-5-(methyldisulfanyl)-1-oxohexan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 170901624
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
[9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 71160947
[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 163933384
4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 10196534
4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 161498510
5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 21135138
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 102587701) is [9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(C(=O)N[C@@H](Cc4ccc(C#CCNC(=O)c5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)cc4)C(=O)O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is OIVYMTREXUUTET-MFERNQICSA-O. The full InChI is InChI=1S/C58H44N4O12/c1-61(2)35-13-19-41-48(27-35)73-49-28-36(62(3)4)14-20-42(49)52(41)40-18-12-34(26-46(40)57(69)70)55(66)60-47(58(71)72)24-32-9-7-31(8-10-32)6-5-23-59-54(65)33-11-17-39(45(25-33)56(67)68)53-43-21-15-37(63)29-50(43)74-51-30-38(64)16-22-44(51)53/h7-22,25-30,47H,23-24H2,1-4H3,(H5-,59,60,63,64,65,66,67,68,69,70,71,72)/p+1/t47-/m0/s1.
What are the key properties of [9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 990.01 g/mol, XLogP of 7.49, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 102587701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).