2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine

C15H20N7O8S3- — CID 90227521

IUPAC2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine
SMILESNc1nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(NC2CCCC(NS(=O)[O-])C2)n1
InChIInChI=1S/C15H21N7O8S3/c16-13-19-14(17-8-2-1-3-9(6-8)22-31(23)24)21-15(20-13)18-11-7-10(32(25,26)27)4-5-12(11)33(28,29)30/h4-5,7-9,22H,1-3,6H2,(H,23,24)(H,25,26,27)(H,28,29,30)(H4,16,17,18,19,20,21)/p-1
InChIKeyFIIVWEAGRNJSAF-UHFFFAOYSA-M
MW522.57 g/mol
LogP-0.20
Rot. Bonds8

About 2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine

2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine (PubChem CID 90227521) has the molecular formula C15H20N7O8S3- and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine.

Molecular Properties

Compound Name2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine
PubChem CID90227521
Molecular FormulaC15H20N7O8S3-
Molecular Weight522.57 g/mol
Exact Mass522.05
IUPAC Name2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine
SMILESNc1nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(NC2CCCC(NS(=O)[O-])C2)n1
InChIInChI=1S/C15H21N7O8S3/c16-13-19-14(17-8-2-1-3-9(6-8)22-31(23)24)21-15(20-13)18-11-7-10(32(25,26)27)4-5-12(11)33(28,29)30/h4-5,7-9,22H,1-3,6H2,(H,23,24)(H,25,26,27)(H,28,29,30)(H4,16,17,18,19,20,21)/p-1
InChIKeyFIIVWEAGRNJSAF-UHFFFAOYSA-M
XLogP-0.20
TPSA249.65 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 5-0.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine?
The IUPAC name of 2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine (CID 90227521) is 2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine.
What is the SMILES notation for 2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine?
The canonical SMILES for 2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine is Nc1nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(NC2CCCC(NS(=O)[O-])C2)n1.
What is the InChIKey of 2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine?
The InChIKey is FIIVWEAGRNJSAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21N7O8S3/c16-13-19-14(17-8-2-1-3-9(6-8)22-31(23)24)21-15(20-13)18-11-7-10(32(25,26)27)4-5-12(11)33(28,29)30/h4-5,7-9,22H,1-3,6H2,(H,23,24)(H,25,26,27)(H,28,29,30)(H4,16,17,18,19,20,21)/p-1.
What are the key properties of 2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine?
2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine has a molecular weight of 522.57 g/mol, XLogP of -0.20, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine is sourced from PubChem (CID 90227521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).