6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid

C24H42N6O9 — CID 66832214

IUPAC6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid
SMILESO=C(O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)O)c(=O)n(CCCCCCNC(=O)O)c1=O
InChIInChI=1S/C24H42N6O9/c31-19(32)25-13-7-1-4-10-16-28-22(37)29(17-11-5-2-8-14-26-20(33)34)24(39)30(23(28)38)18-12-6-3-9-15-27-21(35)36/h25-27H,1-18H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyUMRIFMSWIRIPRP-UHFFFAOYSA-N
MW558.63 g/mol
LogP1.66
Rot. Bonds21

About 6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid

6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid (PubChem CID 66832214) has the molecular formula C24H42N6O9 and a molecular weight of 558.63 g/mol. Its IUPAC name is 6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid.

Molecular Properties

Compound Name6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid
PubChem CID66832214
Molecular FormulaC24H42N6O9
Molecular Weight558.63 g/mol
Exact Mass558.30
IUPAC Name6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid
SMILESO=C(O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)O)c(=O)n(CCCCCCNC(=O)O)c1=O
InChIInChI=1S/C24H42N6O9/c31-19(32)25-13-7-1-4-10-16-28-22(37)29(17-11-5-2-8-14-26-20(33)34)24(39)30(23(28)38)18-12-6-3-9-15-27-21(35)36/h25-27H,1-18H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyUMRIFMSWIRIPRP-UHFFFAOYSA-N
XLogP1.66
TPSA213.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 51.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid?
The IUPAC name of 6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid (CID 66832214) is 6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid.
What is the SMILES notation for 6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid?
The canonical SMILES for 6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid is O=C(O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)O)c(=O)n(CCCCCCNC(=O)O)c1=O.
What is the InChIKey of 6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid?
The InChIKey is UMRIFMSWIRIPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O9/c31-19(32)25-13-7-1-4-10-16-28-22(37)29(17-11-5-2-8-14-26-20(33)34)24(39)30(23(28)38)18-12-6-3-9-15-27-21(35)36/h25-27H,1-18H2,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid?
6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid has a molecular weight of 558.63 g/mol, XLogP of 1.66, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid is sourced from PubChem (CID 66832214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).