1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane

C33H89N3O7Si — CID 163722954

IUPAC1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane
SMILESC.C.C.C.C.C.C.C.C.C.CC(C)(C)C.COCn1c(=O)n(CCCC(C)(C)C)c(=O)n(COC)c1=O.C[Si](C)(C)C.O=O
InChIInChI=1S/C14H25N3O5.C5H12.C4H12Si.10CH4.O2/c1-14(2,3)7-6-8-15-11(18)16(9-21-4)13(20)17(10-22-5)12(15)19;2*1-5(2,3)4;;;;;;;;;;;1-2/h6-10H2,1-5H3;2*1-4H3;10*1H4;
InChIKeyKTDQEOXZGLDULS-UHFFFAOYSA-N
MW668.18 g/mol
LogP10.64
Rot. Bonds7

About 1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane

1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane (PubChem CID 163722954) has the molecular formula C33H89N3O7Si and a molecular weight of 668.18 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane
PubChem CID163722954
Molecular FormulaC33H89N3O7Si
Molecular Weight668.18 g/mol
Exact Mass667.65
IUPAC Name1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane
SMILESC.C.C.C.C.C.C.C.C.C.CC(C)(C)C.COCn1c(=O)n(CCCC(C)(C)C)c(=O)n(COC)c1=O.C[Si](C)(C)C.O=O
InChIInChI=1S/C14H25N3O5.C5H12.C4H12Si.10CH4.O2/c1-14(2,3)7-6-8-15-11(18)16(9-21-4)13(20)17(10-22-5)12(15)19;2*1-5(2,3)4;;;;;;;;;;;1-2/h6-10H2,1-5H3;2*1-4H3;10*1H4;
InChIKeyKTDQEOXZGLDULS-UHFFFAOYSA-N
XLogP10.64
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.18
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane?
The IUPAC name of 1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane (CID 163722954) is 1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane.
What is the SMILES notation for 1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane?
The canonical SMILES for 1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane is C.C.C.C.C.C.C.C.C.C.CC(C)(C)C.COCn1c(=O)n(CCCC(C)(C)C)c(=O)n(COC)c1=O.C[Si](C)(C)C.O=O.
What is the InChIKey of 1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane?
The InChIKey is KTDQEOXZGLDULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O5.C5H12.C4H12Si.10CH4.O2/c1-14(2,3)7-6-8-15-11(18)16(9-21-4)13(20)17(10-22-5)12(15)19;2*1-5(2,3)4;;;;;;;;;;;1-2/h6-10H2,1-5H3;2*1-4H3;10*1H4;.
What are the key properties of 1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane?
1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane has a molecular weight of 668.18 g/mol, XLogP of 10.64, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentyl)-3,5-bis(methoxymethyl)-1,3,5-triazinane-2,4,6-trione;2,2-dimethylpropane;methane;molecular oxygen;tetramethylsilane is sourced from PubChem (CID 163722954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).