7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane

C24H32N4O7 — CID 4536383

IUPAC7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
SMILESO=[N+]([O-])c1ccc(CN2CCOCCOCCN(Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1
InChIInChI=1S/C24H32N4O7/c29-27(30)23-5-1-21(2-6-23)19-25-9-13-33-14-10-26(12-16-35-18-17-34-15-11-25)20-22-3-7-24(8-4-22)28(31)32/h1-8H,9-20H2
InChIKeyUKMHVECLTZDSBD-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.87
Rot. Bonds6

About 7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane

7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane (PubChem CID 4536383) has the molecular formula C24H32N4O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is 7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane.

Molecular Properties

Compound Name7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
PubChem CID4536383
Molecular FormulaC24H32N4O7
Molecular Weight488.54 g/mol
Exact Mass488.23
IUPAC Name7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
SMILESO=[N+]([O-])c1ccc(CN2CCOCCOCCN(Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1
InChIInChI=1S/C24H32N4O7/c29-27(30)23-5-1-21(2-6-23)19-25-9-13-33-14-10-26(12-16-35-18-17-34-15-11-25)20-22-3-7-24(8-4-22)28(31)32/h1-8H,9-20H2
InChIKeyUKMHVECLTZDSBD-UHFFFAOYSA-N
XLogP2.87
TPSA120.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane?
The IUPAC name of 7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane (CID 4536383) is 7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane.
What is the SMILES notation for 7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane?
The canonical SMILES for 7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane is O=[N+]([O-])c1ccc(CN2CCOCCOCCN(Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1.
What is the InChIKey of 7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane?
The InChIKey is UKMHVECLTZDSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O7/c29-27(30)23-5-1-21(2-6-23)19-25-9-13-33-14-10-26(12-16-35-18-17-34-15-11-25)20-22-3-7-24(8-4-22)28(31)32/h1-8H,9-20H2.
What are the key properties of 7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane?
7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane has a molecular weight of 488.54 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,13-bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane is sourced from PubChem (CID 4536383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).