tris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium

C53H60N13O15+ — CID 160616372

IUPACtris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium
SMILESCOc1ccc(C(C2CNC(=O)NC2)C2C(=O)NC(=O)NC2=O)cc1.COc1ccc(C(C2CNC(=O)NC2)C2C(=O)NC(=O)NC2=O)cc1.COc1ccc(C(C2CNC(=O)NC2)C2C(=O)NC(=O)NC2=O)cc1.c1cc[nH+]cc1
InChIInChI=1S/3C16H18N4O5.C5H5N/c3*1-25-10-4-2-8(3-5-10)11(9-6-17-15(23)18-7-9)12-13(21)19-16(24)20-14(12)22;1-2-4-6-5-3-1/h3*2-5,9,11-12H,6-7H2,1H3,(H2,17,18,23)(H2,19,20,21,22,24);1-5H/p+1
InChIKeyRGDLBRTXURAQSJ-UHFFFAOYSA-O
MW1119.14 g/mol
LogP-0.43
Rot. Bonds12

About tris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium

tris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium (PubChem CID 160616372) has the molecular formula C53H60N13O15+ and a molecular weight of 1119.14 g/mol. Its IUPAC name is tris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium.

Molecular Properties

Compound Nametris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium
PubChem CID160616372
Molecular FormulaC53H60N13O15+
Molecular Weight1119.14 g/mol
Exact Mass1118.43
IUPAC Nametris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium
SMILESCOc1ccc(C(C2CNC(=O)NC2)C2C(=O)NC(=O)NC2=O)cc1.COc1ccc(C(C2CNC(=O)NC2)C2C(=O)NC(=O)NC2=O)cc1.COc1ccc(C(C2CNC(=O)NC2)C2C(=O)NC(=O)NC2=O)cc1.c1cc[nH+]cc1
InChIInChI=1S/3C16H18N4O5.C5H5N/c3*1-25-10-4-2-8(3-5-10)11(9-6-17-15(23)18-7-9)12-13(21)19-16(24)20-14(12)22;1-2-4-6-5-3-1/h3*2-5,9,11-12H,6-7H2,1H3,(H2,17,18,23)(H2,19,20,21,22,24);1-5H/p+1
InChIKeyRGDLBRTXURAQSJ-UHFFFAOYSA-O
XLogP-0.43
TPSA391.03 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.14
LogP ≤ 5-0.43
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium?
The IUPAC name of tris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium (CID 160616372) is tris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium.
What is the SMILES notation for tris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium?
The canonical SMILES for tris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium is COc1ccc(C(C2CNC(=O)NC2)C2C(=O)NC(=O)NC2=O)cc1.COc1ccc(C(C2CNC(=O)NC2)C2C(=O)NC(=O)NC2=O)cc1.COc1ccc(C(C2CNC(=O)NC2)C2C(=O)NC(=O)NC2=O)cc1.c1cc[nH+]cc1.
What is the InChIKey of tris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium?
The InChIKey is RGDLBRTXURAQSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/3C16H18N4O5.C5H5N/c3*1-25-10-4-2-8(3-5-10)11(9-6-17-15(23)18-7-9)12-13(21)19-16(24)20-14(12)22;1-2-4-6-5-3-1/h3*2-5,9,11-12H,6-7H2,1H3,(H2,17,18,23)(H2,19,20,21,22,24);1-5H/p+1.
What are the key properties of tris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium?
tris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium has a molecular weight of 1119.14 g/mol, XLogP of -0.43, 12 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-[(4-methoxyphenyl)-(2-oxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione);pyridin-1-ium is sourced from PubChem (CID 160616372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).