1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione

C33H48N12O19 — CID 130219365

IUPAC1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCOCn1c(=O)n(COCCn2c(=O)n(CCO)c(=O)n(CCOCn3c(=O)n(C)c(=O)n(COCCn4c(=O)n(CCO)c(=O)n(CCO)c4=O)c3=O)c2=O)c(=O)n(C(C)C)c1=O
InChIInChI=1S/C33H48N12O19/c1-21(2)45-32(59)41(17-61-4)30(57)44(33(45)60)20-64-16-10-40-28(55)37(7-13-48)27(54)39(29(40)56)9-15-63-19-43-23(50)34(3)22(49)42(31(43)58)18-62-14-8-38-25(52)35(5-11-46)24(51)36(6-12-47)26(38)53/h21,46-48H,5-20H2,1-4H3
InChIKeyWOHQFXHASJSUFA-UHFFFAOYSA-N
MW916.81 g/mol
LogP-9.65
Rot. Bonds24

About 1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione

1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 130219365) has the molecular formula C33H48N12O19 and a molecular weight of 916.81 g/mol. Its IUPAC name is 1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione
PubChem CID130219365
Molecular FormulaC33H48N12O19
Molecular Weight916.81 g/mol
Exact Mass916.32
IUPAC Name1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCOCn1c(=O)n(COCCn2c(=O)n(CCO)c(=O)n(CCOCn3c(=O)n(C)c(=O)n(COCCn4c(=O)n(CCO)c(=O)n(CCO)c4=O)c3=O)c2=O)c(=O)n(C(C)C)c1=O
InChIInChI=1S/C33H48N12O19/c1-21(2)45-32(59)41(17-61-4)30(57)44(33(45)60)20-64-16-10-40-28(55)37(7-13-48)27(54)39(29(40)56)9-15-63-19-43-23(50)34(3)22(49)42(31(43)58)18-62-14-8-38-25(52)35(5-11-46)24(51)36(6-12-47)26(38)53/h21,46-48H,5-20H2,1-4H3
InChIKeyWOHQFXHASJSUFA-UHFFFAOYSA-N
XLogP-9.65
TPSA361.61 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.81
LogP ≤ 5-9.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione (CID 130219365) is 1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione is COCn1c(=O)n(COCCn2c(=O)n(CCO)c(=O)n(CCOCn3c(=O)n(C)c(=O)n(COCCn4c(=O)n(CCO)c(=O)n(CCO)c4=O)c3=O)c2=O)c(=O)n(C(C)C)c1=O.
What is the InChIKey of 1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is WOHQFXHASJSUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N12O19/c1-21(2)45-32(59)41(17-61-4)30(57)44(33(45)60)20-64-16-10-40-28(55)37(7-13-48)27(54)39(29(40)56)9-15-63-19-43-23(50)34(3)22(49)42(31(43)58)18-62-14-8-38-25(52)35(5-11-46)24(51)36(6-12-47)26(38)53/h21,46-48H,5-20H2,1-4H3.
What are the key properties of 1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione?
1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 916.81 g/mol, XLogP of -9.65, 24 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-3-[2-[3-(2-hydroxyethyl)-5-[2-[[3-(methoxymethyl)-2,4,6-trioxo-5-propan-2-yl-1,3,5-triazinan-1-yl]methoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxymethyl]-5-methyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 130219365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).