[6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium

C24H22N3O10S2+ — CID 102227067

IUPAC[6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
SMILESNc1ccc2c(-c3ccccc3C(=O)NCCCC(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)O
InChIInChI=1S/C24H21N3O10S2/c25-16-9-7-14-19(12-4-1-2-5-13(12)24(30)27-11-3-6-18(28)29)15-8-10-17(26)23(39(34,35)36)21(15)37-20(14)22(16)38(31,32)33/h1-2,4-5,7-10,25H,3,6,11,26H2,(H,27,30)(H,28,29)(H,31,32,33)(H,34,35,36)/p+1
InChIKeyHUMMEVXPKKHLDF-UHFFFAOYSA-O
MW576.59 g/mol
LogP0.53
Rot. Bonds8

About [6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium

[6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium (PubChem CID 102227067) has the molecular formula C24H22N3O10S2+ and a molecular weight of 576.59 g/mol. Its IUPAC name is [6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium.

Molecular Properties

Compound Name[6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
PubChem CID102227067
Molecular FormulaC24H22N3O10S2+
Molecular Weight576.59 g/mol
Exact Mass576.07
IUPAC Name[6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
SMILESNc1ccc2c(-c3ccccc3C(=O)NCCCC(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)O
InChIInChI=1S/C24H21N3O10S2/c25-16-9-7-14-19(12-4-1-2-5-13(12)24(30)27-11-3-6-18(28)29)15-8-10-17(26)23(39(34,35)36)21(15)37-20(14)22(16)38(31,32)33/h1-2,4-5,7-10,25H,3,6,11,26H2,(H,27,30)(H,28,29)(H,31,32,33)(H,34,35,36)/p+1
InChIKeyHUMMEVXPKKHLDF-UHFFFAOYSA-O
XLogP0.53
TPSA239.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 50.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium 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

3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate
CID 172936995
[6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 170539860
2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid
CID 59435252
[6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate
CID 158723642
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
[6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 170539868
3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
CID 172937375
3-amino-6-azaniumylidene-9-phenylxanthene-4,5-disulfonate
CID 58978855
3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
CID 164577302
3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate
CID 155920638
CID 170656068
CID 170656068
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium?
The IUPAC name of [6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium (CID 102227067) is [6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium.
What is the SMILES notation for [6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium?
The canonical SMILES for [6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium is Nc1ccc2c(-c3ccccc3C(=O)NCCCC(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)O.
What is the InChIKey of [6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium?
The InChIKey is HUMMEVXPKKHLDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21N3O10S2/c25-16-9-7-14-19(12-4-1-2-5-13(12)24(30)27-11-3-6-18(28)29)15-8-10-17(26)23(39(34,35)36)21(15)37-20(14)22(16)38(31,32)33/h1-2,4-5,7-10,25H,3,6,11,26H2,(H,27,30)(H,28,29)(H,31,32,33)(H,34,35,36)/p+1.
What are the key properties of [6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium?
[6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium has a molecular weight of 576.59 g/mol, XLogP of 0.53, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium is sourced from PubChem (CID 102227067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).