(1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione

C24H46N4O7 — CID 102017093

IUPAC(1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione
SMILESCC1(C)CNC[C@@]2(C)OCCOCCOCCOCCO[C@](C)(CNCC(C)(C)NC2=O)C(=O)N1
InChIInChI=1S/C24H46N4O7/c1-21(2)15-25-17-24(6)20(30)28-22(3,4)16-26-18-23(5,19(29)27-21)34-13-11-32-9-7-31-8-10-33-12-14-35-24/h25-26H,7-18H2,1-6H3,(H,27,29)(H,28,30)/t23-,24-/m1/s1
InChIKeyNYUHEAKMCUHYSD-DNQXCXABSA-N
MW502.65 g/mol
LogP-0.42
Rot. Bonds

About (1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione

(1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione (PubChem CID 102017093) has the molecular formula C24H46N4O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is (1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione.

Molecular Properties

Compound Name(1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione
PubChem CID102017093
Molecular FormulaC24H46N4O7
Molecular Weight502.65 g/mol
Exact Mass502.34
IUPAC Name(1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione
SMILESCC1(C)CNC[C@@]2(C)OCCOCCOCCOCCO[C@](C)(CNCC(C)(C)NC2=O)C(=O)N1
InChIInChI=1S/C24H46N4O7/c1-21(2)15-25-17-24(6)20(30)28-22(3,4)16-26-18-23(5,19(29)27-21)34-13-11-32-9-7-31-8-10-33-12-14-35-24/h25-26H,7-18H2,1-6H3,(H,27,29)(H,28,30)/t23-,24-/m1/s1
InChIKeyNYUHEAKMCUHYSD-DNQXCXABSA-N
XLogP-0.42
TPSA128.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione?
The IUPAC name of (1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione (CID 102017093) is (1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione.
What is the SMILES notation for (1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione?
The canonical SMILES for (1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione is CC1(C)CNC[C@@]2(C)OCCOCCOCCOCCO[C@](C)(CNCC(C)(C)NC2=O)C(=O)N1.
What is the InChIKey of (1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione?
The InChIKey is NYUHEAKMCUHYSD-DNQXCXABSA-N. The full InChI is InChI=1S/C24H46N4O7/c1-21(2)15-25-17-24(6)20(30)28-22(3,4)16-26-18-23(5,19(29)27-21)34-13-11-32-9-7-31-8-10-33-12-14-35-24/h25-26H,7-18H2,1-6H3,(H,27,29)(H,28,30)/t23-,24-/m1/s1.
What are the key properties of (1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione?
(1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione has a molecular weight of 502.65 g/mol, XLogP of -0.42, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15R)-1,15,18,18,24,24-hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosane-16,22-dione is sourced from PubChem (CID 102017093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).