2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate

C18H30N6O15 — CID 59245395

IUPAC2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate
SMILESO=C(OCCn1c(=O)n(CCOC(=O)N(CO)CO)c(=O)n(CCOC(=O)N(CO)CO)c1=O)N(CO)CO
InChIInChI=1S/C18H30N6O15/c25-7-19(8-26)16(34)37-4-1-22-13(31)23(2-5-38-17(35)20(9-27)10-28)15(33)24(14(22)32)3-6-39-18(36)21(11-29)12-30/h25-30H,1-12H2
InChIKeyQGTBGCYOQHQXNR-UHFFFAOYSA-N
MW570.47 g/mol
LogP-5.81
Rot. Bonds15

About 2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate

2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate (PubChem CID 59245395) has the molecular formula C18H30N6O15 and a molecular weight of 570.47 g/mol. Its IUPAC name is 2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate.

Molecular Properties

Compound Name2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate
PubChem CID59245395
Molecular FormulaC18H30N6O15
Molecular Weight570.47 g/mol
Exact Mass570.18
IUPAC Name2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate
SMILESO=C(OCCn1c(=O)n(CCOC(=O)N(CO)CO)c(=O)n(CCOC(=O)N(CO)CO)c1=O)N(CO)CO
InChIInChI=1S/C18H30N6O15/c25-7-19(8-26)16(34)37-4-1-22-13(31)23(2-5-38-17(35)20(9-27)10-28)15(33)24(14(22)32)3-6-39-18(36)21(11-29)12-30/h25-30H,1-12H2
InChIKeyQGTBGCYOQHQXNR-UHFFFAOYSA-N
XLogP-5.81
TPSA276.00 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.47
LogP ≤ 5-5.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate?
The IUPAC name of 2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate (CID 59245395) is 2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate.
What is the SMILES notation for 2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate?
The canonical SMILES for 2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate is O=C(OCCn1c(=O)n(CCOC(=O)N(CO)CO)c(=O)n(CCOC(=O)N(CO)CO)c1=O)N(CO)CO.
What is the InChIKey of 2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate?
The InChIKey is QGTBGCYOQHQXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O15/c25-7-19(8-26)16(34)37-4-1-22-13(31)23(2-5-38-17(35)20(9-27)10-28)15(33)24(14(22)32)3-6-39-18(36)21(11-29)12-30/h25-30H,1-12H2.
What are the key properties of 2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate?
2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate has a molecular weight of 570.47 g/mol, XLogP of -5.81, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-[bis(hydroxymethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(hydroxymethyl)carbamate is sourced from PubChem (CID 59245395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).