2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene

C20H38N2O — CID 123195484

IUPAC2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene
SMILESCCCC1(C)OC1C1CCCCNC(C)(C)C=CCC(C)(C)N1
InChIInChI=1S/C20H38N2O/c1-7-12-20(6)17(23-20)16-11-8-9-15-21-18(2,3)13-10-14-19(4,5)22-16/h10,13,16-17,21-22H,7-9,11-12,14-15H2,1-6H3
InChIKeyJAQOHGNFNSFJPK-UHFFFAOYSA-N
MW322.54 g/mol
LogP4.18
Rot. Bonds3

About 2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene

2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene (PubChem CID 123195484) has the molecular formula C20H38N2O and a molecular weight of 322.54 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene
PubChem CID123195484
Molecular FormulaC20H38N2O
Molecular Weight322.54 g/mol
Exact Mass322.30
IUPAC Name2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene
SMILESCCCC1(C)OC1C1CCCCNC(C)(C)C=CCC(C)(C)N1
InChIInChI=1S/C20H38N2O/c1-7-12-20(6)17(23-20)16-11-8-9-15-21-18(2,3)13-10-14-19(4,5)22-16/h10,13,16-17,21-22H,7-9,11-12,14-15H2,1-6H3
InChIKeyJAQOHGNFNSFJPK-UHFFFAOYSA-N
XLogP4.18
TPSA36.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene?
The IUPAC name of 2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene (CID 123195484) is 2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene.
What is the SMILES notation for 2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene?
The canonical SMILES for 2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene is CCCC1(C)OC1C1CCCCNC(C)(C)C=CCC(C)(C)N1.
What is the InChIKey of 2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene?
The InChIKey is JAQOHGNFNSFJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O/c1-7-12-20(6)17(23-20)16-11-8-9-15-21-18(2,3)13-10-14-19(4,5)22-16/h10,13,16-17,21-22H,7-9,11-12,14-15H2,1-6H3.
What are the key properties of 2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene?
2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene has a molecular weight of 322.54 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-8-(3-methyl-3-propyloxiran-2-yl)-1,7-diazacyclododec-3-ene is sourced from PubChem (CID 123195484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).