CID 88705482

C40H44N12NaO10S2 — CID 88705482

IUPAC—
SMILESO=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O.[Na]
InChIInChI=1S/C40H44N12O10S2.Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);/b12-11+;
InChIKeyHNAYZHWQWOMYRN-CALJPSDSSA-N
MW939.99 g/mol
LogP2.90
Rot. Bonds22

About CID 88705482

CID 88705482 (PubChem CID 88705482) has the molecular formula C40H44N12NaO10S2 and a molecular weight of 939.99 g/mol.

Molecular Properties

Compound NameCID 88705482
PubChem CID88705482
Molecular FormulaC40H44N12NaO10S2
Molecular Weight939.99 g/mol
Exact Mass939.26
IUPAC Name—
SMILESO=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O.[Na]
InChIInChI=1S/C40H44N12O10S2.Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);/b12-11+;
InChIKeyHNAYZHWQWOMYRN-CALJPSDSSA-N
XLogP2.90
TPSA321.60 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.99
LogP ≤ 52.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88705482?
The IUPAC name of CID 88705482 (CID 88705482) is not available.
What is the SMILES notation for CID 88705482?
The canonical SMILES for CID 88705482 is O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O.[Na].
What is the InChIKey of CID 88705482?
The InChIKey is HNAYZHWQWOMYRN-CALJPSDSSA-N. The full InChI is InChI=1S/C40H44N12O10S2.Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);/b12-11+;.
What are the key properties of CID 88705482?
CID 88705482 has a molecular weight of 939.99 g/mol, XLogP of 2.90, 22 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88705482 is sourced from PubChem (CID 88705482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).