2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate

C26H42N6O8 — CID 90442034

IUPAC2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate
SMILESCOCCOC(=O)CNCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O
InChIInChI=1S/C26H42N6O8/c1-39-18-19-40-23(35)20-27-12-8-11-17-32-25(37)30(15-9-4-2-6-13-28-21-33)24(36)31(26(32)38)16-10-5-3-7-14-29-22-34/h27H,2-20H2,1H3
InChIKeyMHWXEQQRGCJKIE-UHFFFAOYSA-N
MW566.66 g/mol
LogP0.52
Rot. Bonds24

About 2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate

2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate (PubChem CID 90442034) has the molecular formula C26H42N6O8 and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate
PubChem CID90442034
Molecular FormulaC26H42N6O8
Molecular Weight566.66 g/mol
Exact Mass566.31
IUPAC Name2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate
SMILESCOCCOC(=O)CNCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O
InChIInChI=1S/C26H42N6O8/c1-39-18-19-40-23(35)20-27-12-8-11-17-32-25(37)30(15-9-4-2-6-13-28-21-33)24(36)31(26(32)38)16-10-5-3-7-14-29-22-34/h27H,2-20H2,1H3
InChIKeyMHWXEQQRGCJKIE-UHFFFAOYSA-N
XLogP0.52
TPSA172.42 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate?
The IUPAC name of 2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate (CID 90442034) is 2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate?
The canonical SMILES for 2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate is COCCOC(=O)CNCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O.
What is the InChIKey of 2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate?
The InChIKey is MHWXEQQRGCJKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N6O8/c1-39-18-19-40-23(35)20-27-12-8-11-17-32-25(37)30(15-9-4-2-6-13-28-21-33)24(36)31(26(32)38)16-10-5-3-7-14-29-22-34/h27H,2-20H2,1H3.
What are the key properties of 2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate?
2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate has a molecular weight of 566.66 g/mol, XLogP of 0.52, 24 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate is sourced from PubChem (CID 90442034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).