1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione

C66H114N12O12 — CID 101054896

IUPAC1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCn1c(=O)n(CCCCCC)c(=O)n(CCCCCCn2c(=O)n(CCCCCCn3c(=O)n(CCCCCC)c(=O)n(CCCCCC)c3=O)c(=O)n(CCCCCCn3c(=O)n(CCCCCC)c(=O)n(CCCCCC)c3=O)c2=O)c1=O
InChIInChI=1S/C66H114N12O12/c1-7-13-19-31-43-67-55(79)68(44-32-20-14-8-2)59(83)73(58(67)82)49-37-25-28-40-52-76-64(88)77(53-41-29-26-38-50-74-60(84)69(45-33-21-15-9-3)56(80)70(61(74)85)46-34-22-16-10-4)66(90)78(65(76)89)54-42-30-27-39-51-75-62(86)71(47-35-23-17-11-5)57(81)72(63(75)87)48-36-24-18-12-6/h7-54H2,1-6H3
InChIKeyYFZGDWAARIMUOH-UHFFFAOYSA-N
MW1267.71 g/mol
LogP7.89
Rot. Bonds51

About 1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione

1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 101054896) has the molecular formula C66H114N12O12 and a molecular weight of 1267.71 g/mol. Its IUPAC name is 1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione
PubChem CID101054896
Molecular FormulaC66H114N12O12
Molecular Weight1267.71 g/mol
Exact Mass1266.87
IUPAC Name1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCn1c(=O)n(CCCCCC)c(=O)n(CCCCCCn2c(=O)n(CCCCCCn3c(=O)n(CCCCCC)c(=O)n(CCCCCC)c3=O)c(=O)n(CCCCCCn3c(=O)n(CCCCCC)c(=O)n(CCCCCC)c3=O)c2=O)c1=O
InChIInChI=1S/C66H114N12O12/c1-7-13-19-31-43-67-55(79)68(44-32-20-14-8-2)59(83)73(58(67)82)49-37-25-28-40-52-76-64(88)77(53-41-29-26-38-50-74-60(84)69(45-33-21-15-9-3)56(80)70(61(74)85)46-34-22-16-10-4)66(90)78(65(76)89)54-42-30-27-39-51-75-62(86)71(47-35-23-17-11-5)57(81)72(63(75)87)48-36-24-18-12-6/h7-54H2,1-6H3
InChIKeyYFZGDWAARIMUOH-UHFFFAOYSA-N
XLogP7.89
TPSA264.00 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds51
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.71
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione with MolForge

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Related Compounds

1,3,5-Tris(piperidin-1-ylmethyl)-1,3,5-triazinane-2,4-dione
CID 15309366
1-Butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-hexyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-octyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-pentyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 160275248
1-[6-[3-[6-[3-[6-[3-[6-(3,5-Dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-5-hexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-5-hexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-5-hexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione
CID 101054897
1-[6-[3-[6-[3,5-Bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
CID 101886335

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione (CID 101054896) is 1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione is CCCCCCn1c(=O)n(CCCCCC)c(=O)n(CCCCCCn2c(=O)n(CCCCCCn3c(=O)n(CCCCCC)c(=O)n(CCCCCC)c3=O)c(=O)n(CCCCCCn3c(=O)n(CCCCCC)c(=O)n(CCCCCC)c3=O)c2=O)c1=O.
What is the InChIKey of 1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is YFZGDWAARIMUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H114N12O12/c1-7-13-19-31-43-67-55(79)68(44-32-20-14-8-2)59(83)73(58(67)82)49-37-25-28-40-52-76-64(88)77(53-41-29-26-38-50-74-60(84)69(45-33-21-15-9-3)56(80)70(61(74)85)46-34-22-16-10-4)66(90)78(65(76)89)54-42-30-27-39-51-75-62(86)71(47-35-23-17-11-5)57(81)72(63(75)87)48-36-24-18-12-6/h7-54H2,1-6H3.
What are the key properties of 1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione?
1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1267.71 g/mol, XLogP of 7.89, 51 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3,5-bis[6-(3,5-dihexyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3,5-dihexyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 101054896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).