tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate

C28H24N2Na4O16S4 — CID 15654213

IUPACtetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate
SMILESO=C(CCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H28N2O16S4.4Na/c31-23-13-19(49(41,42)43)9-15-7-17(47(35,36)37)11-21(27(15)23)29-25(33)5-3-1-2-4-6-26(34)30-22-12-18(48(38,39)40)8-16-10-20(50(44,45)46)14-24(32)28(16)22;;;;/h7-14,31-32H,1-6H2,(H,29,33)(H,30,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4
InChIKeyOBQCXQRDDYQZJO-UHFFFAOYSA-J
MW864.73 g/mol
LogP-10.05
Rot. Bonds13

About tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate

tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate (PubChem CID 15654213) has the molecular formula C28H24N2Na4O16S4 and a molecular weight of 864.73 g/mol. Its IUPAC name is tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate.

Molecular Properties

Compound Nametetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate
PubChem CID15654213
Molecular FormulaC28H24N2Na4O16S4
Molecular Weight864.73 g/mol
Exact Mass863.96
IUPAC Nametetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate
SMILESO=C(CCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H28N2O16S4.4Na/c31-23-13-19(49(41,42)43)9-15-7-17(47(35,36)37)11-21(27(15)23)29-25(33)5-3-1-2-4-6-26(34)30-22-12-18(48(38,39)40)8-16-10-20(50(44,45)46)14-24(32)28(16)22;;;;/h7-14,31-32H,1-6H2,(H,29,33)(H,30,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4
InChIKeyOBQCXQRDDYQZJO-UHFFFAOYSA-J
XLogP-10.05
TPSA327.46 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.73
LogP ≤ 5-10.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate
CID 88803062
5-chloro-N-(2-chloro-5-sulfamoylphenyl)pentanamide
CID 43700521
disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate
CID 87591191
4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 102295742
4-amino-N-(2-hydroxy-5-methylsulfonylphenyl)butanamide
CID 81433885
5-chloro-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 43346625
CID 173449567
CID 173449567
5-bromo-N-(2-methyl-5-sulfamoylphenyl)pentanamide
CID 107908940
6-(benzenesulfonyl)-N-(2-hydroxyphenyl)hexanamide
CID 135365962
4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid
CID 154147612
sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate
CID 23689885
disodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate
CID 58371337

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate?
The IUPAC name of tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate (CID 15654213) is tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate.
What is the SMILES notation for tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate?
The canonical SMILES for tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate is O=C(CCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate?
The InChIKey is OBQCXQRDDYQZJO-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H28N2O16S4.4Na/c31-23-13-19(49(41,42)43)9-15-7-17(47(35,36)37)11-21(27(15)23)29-25(33)5-3-1-2-4-6-26(34)30-22-12-18(48(38,39)40)8-16-10-20(50(44,45)46)14-24(32)28(16)22;;;;/h7-14,31-32H,1-6H2,(H,29,33)(H,30,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate?
tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate has a molecular weight of 864.73 g/mol, XLogP of -10.05, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate is sourced from PubChem (CID 15654213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).