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

C24H42N6O15 — CID 59245381

IUPAC2-[3,5-bis[2-[bis(2-hydroxyethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate
SMILESO=C(OCCn1c(=O)n(CCOC(=O)N(CCO)CCO)c(=O)n(CCOC(=O)N(CCO)CCO)c1=O)N(CCO)CCO
InChIInChI=1S/C24H42N6O15/c31-10-1-25(2-11-32)22(40)43-16-7-28-19(37)29(8-17-44-23(41)26(3-12-33)4-13-34)21(39)30(20(28)38)9-18-45-24(42)27(5-14-35)6-15-36/h31-36H,1-18H2
InChIKeyQMPSXBQKGWSHGK-UHFFFAOYSA-N
MW654.63 g/mol
LogP-5.56
Rot. Bonds21

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

2-[3,5-bis[2-[bis(2-hydroxyethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate (PubChem CID 59245381) has the molecular formula C24H42N6O15 and a molecular weight of 654.63 g/mol. Its IUPAC name is 2-[3,5-bis[2-[bis(2-hydroxyethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name2-[3,5-bis[2-[bis(2-hydroxyethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate
PubChem CID59245381
Molecular FormulaC24H42N6O15
Molecular Weight654.63 g/mol
Exact Mass654.27
IUPAC Name2-[3,5-bis[2-[bis(2-hydroxyethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate
SMILESO=C(OCCn1c(=O)n(CCOC(=O)N(CCO)CCO)c(=O)n(CCOC(=O)N(CCO)CCO)c1=O)N(CCO)CCO
InChIInChI=1S/C24H42N6O15/c31-10-1-25(2-11-32)22(40)43-16-7-28-19(37)29(8-17-44-23(41)26(3-12-33)4-13-34)21(39)30(20(28)38)9-18-45-24(42)27(5-14-35)6-15-36/h31-36H,1-18H2
InChIKeyQMPSXBQKGWSHGK-UHFFFAOYSA-N
XLogP-5.56
TPSA276.00 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.63
LogP ≤ 5-5.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-[bis(2-hydroxyethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate?
The IUPAC name of 2-[3,5-bis[2-[bis(2-hydroxyethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate (CID 59245381) is 2-[3,5-bis[2-[bis(2-hydroxyethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate.
What is the SMILES notation for 2-[3,5-bis[2-[bis(2-hydroxyethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate?
The canonical SMILES for 2-[3,5-bis[2-[bis(2-hydroxyethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate is O=C(OCCn1c(=O)n(CCOC(=O)N(CCO)CCO)c(=O)n(CCOC(=O)N(CCO)CCO)c1=O)N(CCO)CCO.
What is the InChIKey of 2-[3,5-bis[2-[bis(2-hydroxyethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate?
The InChIKey is QMPSXBQKGWSHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O15/c31-10-1-25(2-11-32)22(40)43-16-7-28-19(37)29(8-17-44-23(41)26(3-12-33)4-13-34)21(39)30(20(28)38)9-18-45-24(42)27(5-14-35)6-15-36/h31-36H,1-18H2.
What are the key properties of 2-[3,5-bis[2-[bis(2-hydroxyethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate?
2-[3,5-bis[2-[bis(2-hydroxyethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate has a molecular weight of 654.63 g/mol, XLogP of -5.56, 21 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(2-hydroxyethyl)carbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate is sourced from PubChem (CID 59245381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).