7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone

C21H33N3O12 — CID 100941710

IUPAC7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone
SMILESCN1CC(=O)OCCOC(=O)CN(C)CC(=O)OCCOC(=O)CN(C)CC(=O)OCCOC(=O)C1
InChIInChI=1S/C21H33N3O12/c1-22-10-16(25)31-4-6-33-18(27)12-23(2)14-20(29)35-8-9-36-21(30)15-24(3)13-19(28)34-7-5-32-17(26)11-22/h4-15H2,1-3H3
InChIKeyODRRSGJDXOUIJD-UHFFFAOYSA-N
MW519.50 g/mol
LogP-2.95
Rot. Bonds

About 7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone

7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone (PubChem CID 100941710) has the molecular formula C21H33N3O12 and a molecular weight of 519.50 g/mol. Its IUPAC name is 7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone.

Molecular Properties

Compound Name7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone
PubChem CID100941710
Molecular FormulaC21H33N3O12
Molecular Weight519.50 g/mol
Exact Mass519.21
IUPAC Name7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone
SMILESCN1CC(=O)OCCOC(=O)CN(C)CC(=O)OCCOC(=O)CN(C)CC(=O)OCCOC(=O)C1
InChIInChI=1S/C21H33N3O12/c1-22-10-16(25)31-4-6-33-18(27)12-23(2)14-20(29)35-8-9-36-21(30)15-24(3)13-19(28)34-7-5-32-17(26)11-22/h4-15H2,1-3H3
InChIKeyODRRSGJDXOUIJD-UHFFFAOYSA-N
XLogP-2.95
TPSA167.52 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 5-2.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone?
The IUPAC name of 7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone (CID 100941710) is 7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone.
What is the SMILES notation for 7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone?
The canonical SMILES for 7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone is CN1CC(=O)OCCOC(=O)CN(C)CC(=O)OCCOC(=O)CN(C)CC(=O)OCCOC(=O)C1.
What is the InChIKey of 7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone?
The InChIKey is ODRRSGJDXOUIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O12/c1-22-10-16(25)31-4-6-33-18(27)12-23(2)14-20(29)35-8-9-36-21(30)15-24(3)13-19(28)34-7-5-32-17(26)11-22/h4-15H2,1-3H3.
What are the key properties of 7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone?
7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone has a molecular weight of 519.50 g/mol, XLogP of -2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone is sourced from PubChem (CID 100941710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).