tetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium)

C52H68N20O8S4 — CID 139203459

IUPACtetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium)
SMILESC1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1
InChIInChI=1S/4C11H11N4O2S.2C4H10N2/c4*1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10;2*1-2-6-4-3-5-1/h4*2-7H,12H2,1H3;2*5-6H,1-4H2/q4*-1;;/p+4
InChIKeyUNJAWRNMOONCSH-UHFFFAOYSA-R
MW1229.52 g/mol
LogP1.30
Rot. Bonds12

About tetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium)

tetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium) (PubChem CID 139203459) has the molecular formula C52H68N20O8S4 and a molecular weight of 1229.52 g/mol. Its IUPAC name is tetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium).

Molecular Properties

Compound Nametetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium)
PubChem CID139203459
Molecular FormulaC52H68N20O8S4
Molecular Weight1229.52 g/mol
Exact Mass1228.44
IUPAC Nametetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium)
SMILESC1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1
InChIInChI=1S/4C11H11N4O2S.2C4H10N2/c4*1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10;2*1-2-6-4-3-5-1/h4*2-7H,12H2,1H3;2*5-6H,1-4H2/q4*-1;;/p+4
InChIKeyUNJAWRNMOONCSH-UHFFFAOYSA-R
XLogP1.30
TPSA466.60 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.52
LogP ≤ 51.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium)?
The IUPAC name of tetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium) (CID 139203459) is tetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium).
What is the SMILES notation for tetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium)?
The canonical SMILES for tetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium) is C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.
What is the InChIKey of tetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium)?
The InChIKey is UNJAWRNMOONCSH-UHFFFAOYSA-R. The full InChI is InChI=1S/4C11H11N4O2S.2C4H10N2/c4*1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10;2*1-2-6-4-3-5-1/h4*2-7H,12H2,1H3;2*5-6H,1-4H2/q4*-1;;/p+4.
What are the key properties of tetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium)?
tetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium) has a molecular weight of 1229.52 g/mol, XLogP of 1.30, 12 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);bis(piperazine-1,4-diium) is sourced from PubChem (CID 139203459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).