1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione

C27H51N3O2 — CID 163447732

IUPAC1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione
SMILESC=C1N(C(C)CCCCC)C(=O)N(C(C)CCCCCCC)C(=O)N1C(C)CCCCC
InChIInChI=1S/C27H51N3O2/c1-8-11-14-15-18-21-24(6)30-26(31)28(22(4)19-16-12-9-2)25(7)29(27(30)32)23(5)20-17-13-10-3/h22-24H,7-21H2,1-6H3
InChIKeyBDXUZKQWYDDCGT-UHFFFAOYSA-N
MW449.72 g/mol
LogP8.30
Rot. Bonds17

About 1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione

1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione (PubChem CID 163447732) has the molecular formula C27H51N3O2 and a molecular weight of 449.72 g/mol. Its IUPAC name is 1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione
PubChem CID163447732
Molecular FormulaC27H51N3O2
Molecular Weight449.72 g/mol
Exact Mass449.40
IUPAC Name1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione
SMILESC=C1N(C(C)CCCCC)C(=O)N(C(C)CCCCCCC)C(=O)N1C(C)CCCCC
InChIInChI=1S/C27H51N3O2/c1-8-11-14-15-18-21-24(6)30-26(31)28(22(4)19-16-12-9-2)25(7)29(27(30)32)23(5)20-17-13-10-3/h22-24H,7-21H2,1-6H3
InChIKeyBDXUZKQWYDDCGT-UHFFFAOYSA-N
XLogP8.30
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione with MolForge

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Related Compounds

1-heptan-2-ylpyrrole-2,5-dione
CID 22388775
3-hexadecan-2-ylimidazolidine-2,4-dione
CID 70547028
3-methyl-1-octan-2-ylpyrrole-2,5-dione
CID 60976981
(5R)-5-ethyl-5-methyl-3-nonan-2-ylimidazolidine-2,4-dione
CID 134243919
6-heptan-2-yl-13-(13-heptan-2-yl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59734863
4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 141463004
3-nonan-2-yl-1,3-oxazetidine
CID 134510422
4-chloro-1-octan-2-ylpyrrolidin-2-one
CID 168686949
1-(2-methylnonyl)-3-(2-methyloctyl)imidazolidin-2-one
CID 155068728
9-heptan-2-yl-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115947707
1-octan-2-ylpiperazine-2,5-dione
CID 64955606
3,3-diethyl-6-methyl-1-octan-2-ylpiperazine-2,5-dione
CID 64965106

Frequently Asked Questions

What is the IUPAC name of 1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione (CID 163447732) is 1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione is C=C1N(C(C)CCCCC)C(=O)N(C(C)CCCCCCC)C(=O)N1C(C)CCCCC.
What is the InChIKey of 1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione?
The InChIKey is BDXUZKQWYDDCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3O2/c1-8-11-14-15-18-21-24(6)30-26(31)28(22(4)19-16-12-9-2)25(7)29(27(30)32)23(5)20-17-13-10-3/h22-24H,7-21H2,1-6H3.
What are the key properties of 1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione?
1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione has a molecular weight of 449.72 g/mol, XLogP of 8.30, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-di(heptan-2-yl)-6-methylidene-3-nonan-2-yl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 163447732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).