[4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium

C18H15N2O5SY- — CID 59885751

IUPAC[4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium
SMILESCc1ccc2cc(S(=O)(=O)O)cc(NC(=O)c3ccc([NH-])cc3)c2c1O.[Y]
InChIInChI=1S/C18H16N2O5S.Y/c1-10-2-3-12-8-14(26(23,24)25)9-15(16(12)17(10)21)20-18(22)11-4-6-13(19)7-5-11;/h2-9H,1H3,(H5,19,20,21,22,23,24,25);/p-1
InChIKeyLDDATIAWULUAFL-UHFFFAOYSA-M
MW460.30 g/mol
LogP4.03
Rot. Bonds3

About [4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium

[4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium (PubChem CID 59885751) has the molecular formula C18H15N2O5SY- and a molecular weight of 460.30 g/mol. Its IUPAC name is [4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium.

Molecular Properties

Compound Name[4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium
PubChem CID59885751
Molecular FormulaC18H15N2O5SY-
Molecular Weight460.30 g/mol
Exact Mass459.98
IUPAC Name[4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium
SMILESCc1ccc2cc(S(=O)(=O)O)cc(NC(=O)c3ccc([NH-])cc3)c2c1O.[Y]
InChIInChI=1S/C18H16N2O5S.Y/c1-10-2-3-12-8-14(26(23,24)25)9-15(16(12)17(10)21)20-18(22)11-4-6-13(19)7-5-11;/h2-9H,1H3,(H5,19,20,21,22,23,24,25);/p-1
InChIKeyLDDATIAWULUAFL-UHFFFAOYSA-M
XLogP4.03
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 131850944
CID 131850944
4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid
CID 170524161
8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid
CID 23335920
4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
CID 135517467
4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 57198974
5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 23312852
4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid
CID 139946899
4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 102295742
4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid
CID 136775318
8-amino-3-methylnaphthalen-1-ol;5-hydroxy-7-methyl-4-[(4-methylbenzoyl)amino]naphthalene-1-sulfonic acid;5-hydroxy-7-methyl-4-[(4-methylbenzoyl)amino]naphthalene-2-sulfonic acid
CID 54021393
4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248693
4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248690

Frequently Asked Questions

What is the IUPAC name of [4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium?
The IUPAC name of [4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium (CID 59885751) is [4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium.
What is the SMILES notation for [4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium?
The canonical SMILES for [4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium is Cc1ccc2cc(S(=O)(=O)O)cc(NC(=O)c3ccc([NH-])cc3)c2c1O.[Y].
What is the InChIKey of [4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium?
The InChIKey is LDDATIAWULUAFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N2O5S.Y/c1-10-2-3-12-8-14(26(23,24)25)9-15(16(12)17(10)21)20-18(22)11-4-6-13(19)7-5-11;/h2-9H,1H3,(H5,19,20,21,22,23,24,25);/p-1.
What are the key properties of [4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium?
[4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium has a molecular weight of 460.30 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium is sourced from PubChem (CID 59885751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).