4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine

C18H24N7O9S2- — CID 54305948

IUPAC4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine
SMILESO=C(O)c1ccc(S(=O)(=O)O)cc1Nc1nc(N(CCO)CCNS(=O)[O-])nc(N2CCOCC2)n1
InChIInChI=1S/C18H25N7O9S2/c26-8-5-24(4-3-19-35(29)30)17-21-16(22-18(23-17)25-6-9-34-10-7-25)20-14-11-12(36(31,32)33)1-2-13(14)15(27)28/h1-2,11,19,26H,3-10H2,(H,27,28)(H,29,30)(H,31,32,33)(H,20,21,22,23)/p-1
InChIKeyYRSALYVHNFYQFP-UHFFFAOYSA-M
MW546.56 g/mol
LogP-1.42
Rot. Bonds12

About 4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine

4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine (PubChem CID 54305948) has the molecular formula C18H24N7O9S2- and a molecular weight of 546.56 g/mol. Its IUPAC name is 4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine
PubChem CID54305948
Molecular FormulaC18H24N7O9S2-
Molecular Weight546.56 g/mol
Exact Mass546.11
IUPAC Name4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine
SMILESO=C(O)c1ccc(S(=O)(=O)O)cc1Nc1nc(N(CCO)CCNS(=O)[O-])nc(N2CCOCC2)n1
InChIInChI=1S/C18H25N7O9S2/c26-8-5-24(4-3-19-35(29)30)17-21-16(22-18(23-17)25-6-9-34-10-7-25)20-14-11-12(36(31,32)33)1-2-13(14)15(27)28/h1-2,11,19,26H,3-10H2,(H,27,28)(H,29,30)(H,31,32,33)(H,20,21,22,23)/p-1
InChIKeyYRSALYVHNFYQFP-UHFFFAOYSA-M
XLogP-1.42
TPSA230.47 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.56
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine?
The IUPAC name of 4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine (CID 54305948) is 4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine.
What is the SMILES notation for 4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine?
The canonical SMILES for 4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine is O=C(O)c1ccc(S(=O)(=O)O)cc1Nc1nc(N(CCO)CCNS(=O)[O-])nc(N2CCOCC2)n1.
What is the InChIKey of 4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine?
The InChIKey is YRSALYVHNFYQFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25N7O9S2/c26-8-5-24(4-3-19-35(29)30)17-21-16(22-18(23-17)25-6-9-34-10-7-25)20-14-11-12(36(31,32)33)1-2-13(14)15(27)28/h1-2,11,19,26H,3-10H2,(H,27,28)(H,29,30)(H,31,32,33)(H,20,21,22,23)/p-1.
What are the key properties of 4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine?
4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine has a molecular weight of 546.56 g/mol, XLogP of -1.42, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-carboxy-5-sulfoanilino)-6-[2-hydroxyethyl-[2-(sulfinatoamino)ethyl]amino]-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 54305948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).