1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane

C22H47N3O3 — CID 160918747

IUPAC1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane
SMILESC.C.C.CCCCCCCn1c(=O)n(CC)c(=O)n(CCCCCCC)c1=O
InChIInChI=1S/C19H35N3O3.3CH4/c1-4-7-9-11-13-15-21-17(23)20(6-3)18(24)22(19(21)25)16-14-12-10-8-5-2;;;/h4-16H2,1-3H3;3*1H4
InChIKeySRTDRICRSUESJC-UHFFFAOYSA-N
MW401.64 g/mol
LogP5.04
Rot. Bonds13

About 1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane

1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane (PubChem CID 160918747) has the molecular formula C22H47N3O3 and a molecular weight of 401.64 g/mol. Its IUPAC name is 1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane.

Molecular Properties

Compound Name1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane
PubChem CID160918747
Molecular FormulaC22H47N3O3
Molecular Weight401.64 g/mol
Exact Mass401.36
IUPAC Name1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane
SMILESC.C.C.CCCCCCCn1c(=O)n(CC)c(=O)n(CCCCCCC)c1=O
InChIInChI=1S/C19H35N3O3.3CH4/c1-4-7-9-11-13-15-21-17(23)20(6-3)18(24)22(19(21)25)16-14-12-10-8-5-2;;;/h4-16H2,1-3H3;3*1H4
InChIKeySRTDRICRSUESJC-UHFFFAOYSA-N
XLogP5.04
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione
CID 161402210
1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 140791594
1-butyl-3-ethyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 166726321
1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 172864301
1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 138624753
1-ethyl-3-(2-hydroxyethyl)-5-(3-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione
CID 143274636
1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 90337163
1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione
CID 157177378
3-dodecyl-4-hydroxy-1-methylimidazol-2-one
CID 91073512
5,6-diethyl-1,3-dihexylpyrimidine-2,4-dione
CID 101407013
1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione
CID 70420737
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane?
The IUPAC name of 1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane (CID 160918747) is 1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane.
What is the SMILES notation for 1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane?
The canonical SMILES for 1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane is C.C.C.CCCCCCCn1c(=O)n(CC)c(=O)n(CCCCCCC)c1=O.
What is the InChIKey of 1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane?
The InChIKey is SRTDRICRSUESJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O3.3CH4/c1-4-7-9-11-13-15-21-17(23)20(6-3)18(24)22(19(21)25)16-14-12-10-8-5-2;;;/h4-16H2,1-3H3;3*1H4.
What are the key properties of 1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane?
1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane has a molecular weight of 401.64 g/mol, XLogP of 5.04, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane is sourced from PubChem (CID 160918747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).