sodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride

C12H12NNaO8S2 — CID 173140998

IUPACsodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride
SMILESNC(=O)C(O)c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12.[H-].[Na+]
InChIInChI=1S/C12H11NO8S2.Na.H/c13-12(15)11(14)10-5-8(23(19,20)21)4-6-3-7(22(16,17)18)1-2-9(6)10;;/h1-5,11,14H,(H2,13,15)(H,16,17,18)(H,19,20,21);;/q;+1;-1
InChIKeyJSPBUSRLKIHQCI-UHFFFAOYSA-N
MW385.35 g/mol
LogP-3.03
Rot. Bonds4

About sodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride

sodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride (PubChem CID 173140998) has the molecular formula C12H12NNaO8S2 and a molecular weight of 385.35 g/mol. Its IUPAC name is sodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride.

Molecular Properties

Compound Namesodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride
PubChem CID173140998
Molecular FormulaC12H12NNaO8S2
Molecular Weight385.35 g/mol
Exact Mass384.99
IUPAC Namesodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride
SMILESNC(=O)C(O)c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12.[H-].[Na+]
InChIInChI=1S/C12H11NO8S2.Na.H/c13-12(15)11(14)10-5-8(23(19,20)21)4-6-3-7(22(16,17)18)1-2-9(6)10;;/h1-5,11,14H,(H2,13,15)(H,16,17,18)(H,19,20,21);;/q;+1;-1
InChIKeyJSPBUSRLKIHQCI-UHFFFAOYSA-N
XLogP-3.03
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 5-3.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 87126465
CID 87126465
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
6-amino-3-sulfonaphthalen-1-olate
CID 163421905
magnesium;5-aminonaphthalene-2-sulfonic acid;hydride
CID 175063134
anthracene-2,6-disulfonic acid;bis(guanidine)
CID 175713431
disodium;hydride;6-hydroxynaphthalene-2-sulfonic acid
CID 173012755
sodium;anthracene-2-sulfonic acid;hydride
CID 173016087
4-amino-3-hydroxynaphthalene-2,7-disulfonic acid
CID 16177
4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid
CID 167215059
4-(methanesulfonamido)naphthalene-2,7-disulfonic acid
CID 58792546
naphthalene-2,3,6-trisulfonic acid
CID 42609669

Frequently Asked Questions

What is the IUPAC name of sodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride?
The IUPAC name of sodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride (CID 173140998) is sodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride.
What is the SMILES notation for sodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride?
The canonical SMILES for sodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride is NC(=O)C(O)c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12.[H-].[Na+].
What is the InChIKey of sodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride?
The InChIKey is JSPBUSRLKIHQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO8S2.Na.H/c13-12(15)11(14)10-5-8(23(19,20)21)4-6-3-7(22(16,17)18)1-2-9(6)10;;/h1-5,11,14H,(H2,13,15)(H,16,17,18)(H,19,20,21);;/q;+1;-1.
What are the key properties of sodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride?
sodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride has a molecular weight of 385.35 g/mol, XLogP of -3.03, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride is sourced from PubChem (CID 173140998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).