3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid

C24H17N3O9S2 — CID 137482660

IUPAC3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCC#C)cc3C=O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C24H17N3O9S2/c1-2-9-27-24(29)12-3-4-14(13(10-12)11-28)19-15-5-7-17(25)22(37(30,31)32)20(15)36-21-16(19)6-8-18(26)23(21)38(33,34)35/h1,3-8,10-11,25H,9,26H2,(H,27,29)(H,30,31,32)(H,33,34,35)/b25-17+
InChIKeyVDWQLMLEHLRZRB-KOEQRZSOSA-N
MW555.55 g/mol
LogP1.94
Rot. Bonds6

About 3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid

3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid (PubChem CID 137482660) has the molecular formula C24H17N3O9S2 and a molecular weight of 555.55 g/mol. Its IUPAC name is 3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid.

Molecular Properties

Compound Name3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid
PubChem CID137482660
Molecular FormulaC24H17N3O9S2
Molecular Weight555.55 g/mol
Exact Mass555.04
IUPAC Name3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCC#C)cc3C=O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C24H17N3O9S2/c1-2-9-27-24(29)12-3-4-14(13(10-12)11-28)19-15-5-7-17(25)22(37(30,31)32)20(15)36-21-16(19)6-8-18(26)23(21)38(33,34)35/h1,3-8,10-11,25H,9,26H2,(H,27,29)(H,30,31,32)(H,33,34,35)/b25-17+
InChIKeyVDWQLMLEHLRZRB-KOEQRZSOSA-N
XLogP1.94
TPSA217.92 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
CID 129238966
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid
CID 134217073
3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid
CID 178093750
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid
CID 140826967
3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane
CID 153394194
4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide
CID 89255730
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
2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid
CID 157253483
2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid
CID 90690488
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid
CID 171337530

Frequently Asked Questions

What is the IUPAC name of 3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid?
The IUPAC name of 3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid (CID 137482660) is 3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid.
What is the SMILES notation for 3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid?
The canonical SMILES for 3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)NCC#C)cc3C=O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid?
The InChIKey is VDWQLMLEHLRZRB-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H17N3O9S2/c1-2-9-27-24(29)12-3-4-14(13(10-12)11-28)19-15-5-7-17(25)22(37(30,31)32)20(15)36-21-16(19)6-8-18(26)23(21)38(33,34)35/h1,3-8,10-11,25H,9,26H2,(H,27,29)(H,30,31,32)(H,33,34,35)/b25-17+.
What are the key properties of 3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid?
3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid has a molecular weight of 555.55 g/mol, XLogP of 1.94, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid is sourced from PubChem (CID 137482660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).