Neo Heliopan AP Sodium Salt

C20H14N4NaO12S4 — CID 87298929

IUPAC—
SMILESO=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2c1.[Na]
InChIInChI=1S/C20H14N4O12S4.Na/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36;/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);
InChIKeyYCWCJGXHELVZPI-UHFFFAOYSA-N
MW653.61 g/mol
LogP1.38
Rot. Bonds6

About Neo Heliopan AP Sodium Salt

Neo Heliopan AP Sodium Salt (PubChem CID 87298929) has the molecular formula C20H14N4NaO12S4 and a molecular weight of 653.61 g/mol.

Molecular Properties

Compound NameNeo Heliopan AP Sodium Salt
PubChem CID87298929
Molecular FormulaC20H14N4NaO12S4
Molecular Weight653.61 g/mol
Exact Mass652.94
IUPAC Name—
SMILESO=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2c1.[Na]
InChIInChI=1S/C20H14N4O12S4.Na/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36;/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);
InChIKeyYCWCJGXHELVZPI-UHFFFAOYSA-N
XLogP1.38
TPSA274.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.61
LogP ≤ 51.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 52941877
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CID 44252086
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CID 50988466
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CID 15989559
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CID 5087367
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CID 19593954
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Frequently Asked Questions

What is the IUPAC name of Neo Heliopan AP Sodium Salt?
The IUPAC name of Neo Heliopan AP Sodium Salt (CID 87298929) is not available.
What is the SMILES notation for Neo Heliopan AP Sodium Salt?
The canonical SMILES for Neo Heliopan AP Sodium Salt is O=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2c1.[Na].
What is the InChIKey of Neo Heliopan AP Sodium Salt?
The InChIKey is YCWCJGXHELVZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O12S4.Na/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36;/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);.
What are the key properties of Neo Heliopan AP Sodium Salt?
Neo Heliopan AP Sodium Salt has a molecular weight of 653.61 g/mol, XLogP of 1.38, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Neo Heliopan AP Sodium Salt is sourced from PubChem (CID 87298929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).