8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide

C25H31N3O10S3 — CID 102497776

IUPAC8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide
SMILESCN(CCO)S(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)N(C)CCO)cc(S(=O)(=O)N(C)CCO)c4ccc1c2c34
InChIInChI=1S/C25H31N3O10S3/c1-26(8-11-29)39(33,34)21-14-20(32)16-4-5-18-22(40(35,36)27(2)9-12-30)15-23(41(37,38)28(3)10-13-31)19-7-6-17(21)24(16)25(18)19/h4-7,14-15,29-32H,8-13H2,1-3H3
InChIKeyMFMIMEXRCNLCKK-UHFFFAOYSA-N
MW629.73 g/mol
LogP0.13
Rot. Bonds12

About 8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide

8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide (PubChem CID 102497776) has the molecular formula C25H31N3O10S3 and a molecular weight of 629.73 g/mol. Its IUPAC name is 8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide.

Molecular Properties

Compound Name8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide
PubChem CID102497776
Molecular FormulaC25H31N3O10S3
Molecular Weight629.73 g/mol
Exact Mass629.12
IUPAC Name8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide
SMILESCN(CCO)S(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)N(C)CCO)cc(S(=O)(=O)N(C)CCO)c4ccc1c2c34
InChIInChI=1S/C25H31N3O10S3/c1-26(8-11-29)39(33,34)21-14-20(32)16-4-5-18-22(40(35,36)27(2)9-12-30)15-23(41(37,38)28(3)10-13-31)19-7-6-17(21)24(16)25(18)19/h4-7,14-15,29-32H,8-13H2,1-3H3
InChIKeyMFMIMEXRCNLCKK-UHFFFAOYSA-N
XLogP0.13
TPSA193.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.73
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide?
The IUPAC name of 8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide (CID 102497776) is 8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide.
What is the SMILES notation for 8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide?
The canonical SMILES for 8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide is CN(CCO)S(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)N(C)CCO)cc(S(=O)(=O)N(C)CCO)c4ccc1c2c34.
What is the InChIKey of 8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide?
The InChIKey is MFMIMEXRCNLCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O10S3/c1-26(8-11-29)39(33,34)21-14-20(32)16-4-5-18-22(40(35,36)27(2)9-12-30)15-23(41(37,38)28(3)10-13-31)19-7-6-17(21)24(16)25(18)19/h4-7,14-15,29-32H,8-13H2,1-3H3.
What are the key properties of 8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide?
8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide has a molecular weight of 629.73 g/mol, XLogP of 0.13, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-1-N,3-N,6-N-tris(2-hydroxyethyl)-1-N,3-N,6-N-trimethylpyrene-1,3,6-trisulfonamide is sourced from PubChem (CID 102497776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).