CID 173449567

C28H19N3Na4O18S4 — CID 173449567

IUPAC—
SMILESO=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)c1cc(C(=O)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc([N+](=O)[O-])c1.[Na].[Na].[Na].[Na]
InChIInChI=1S/C28H19N3O18S4.4Na/c32-23-10-19(52(44,45)46)6-12-4-17(50(38,39)40)8-21(25(12)23)29-27(34)14-1-15(3-16(2-14)31(36)37)28(35)30-22-9-18(51(41,42)43)5-13-7-20(53(47,48)49)11-24(33)26(13)22;;;;/h1-11,32-33H,(H,29,34)(H,30,35)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;
InChIKeyJELBULKFFBTWTE-UHFFFAOYSA-N
MW905.69 g/mol
LogP1.28
Rot. Bonds9

About CID 173449567

CID 173449567 (PubChem CID 173449567) has the molecular formula C28H19N3Na4O18S4 and a molecular weight of 905.69 g/mol.

Molecular Properties

Compound NameCID 173449567
PubChem CID173449567
Molecular FormulaC28H19N3Na4O18S4
Molecular Weight905.69 g/mol
Exact Mass904.91
IUPAC Name—
SMILESO=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)c1cc(C(=O)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc([N+](=O)[O-])c1.[Na].[Na].[Na].[Na]
InChIInChI=1S/C28H19N3O18S4.4Na/c32-23-10-19(52(44,45)46)6-12-4-17(50(38,39)40)8-21(25(12)23)29-27(34)14-1-15(3-16(2-14)31(36)37)28(35)30-22-9-18(51(41,42)43)5-13-7-20(53(47,48)49)11-24(33)26(13)22;;;;/h1-11,32-33H,(H,29,34)(H,30,35)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;
InChIKeyJELBULKFFBTWTE-UHFFFAOYSA-N
XLogP1.28
TPSA359.28 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.69
LogP ≤ 51.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 57198974
3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid
CID 23335900
8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid
CID 23335920
4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid
CID 23465233
4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 102295742
7-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348424
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
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
CID 86736206
CID 86736206
CID 70615376
CID 70615376
8-hydroxy-7-[(4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348368
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817

Frequently Asked Questions

What is the IUPAC name of CID 173449567?
The IUPAC name of CID 173449567 (CID 173449567) is not available.
What is the SMILES notation for CID 173449567?
The canonical SMILES for CID 173449567 is O=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)c1cc(C(=O)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc([N+](=O)[O-])c1.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 173449567?
The InChIKey is JELBULKFFBTWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O18S4.4Na/c32-23-10-19(52(44,45)46)6-12-4-17(50(38,39)40)8-21(25(12)23)29-27(34)14-1-15(3-16(2-14)31(36)37)28(35)30-22-9-18(51(41,42)43)5-13-7-20(53(47,48)49)11-24(33)26(13)22;;;;/h1-11,32-33H,(H,29,34)(H,30,35)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;.
What are the key properties of CID 173449567?
CID 173449567 has a molecular weight of 905.69 g/mol, XLogP of 1.28, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173449567 is sourced from PubChem (CID 173449567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).