4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one

C28H40N4O — CID 139097649

IUPAC4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one
SMILESCC(C)c1cccc(C(C)C)c1/N=C1\[N-][N+](C)(C)C(=O)N1c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H40N4O/c1-17(2)21-13-11-14-22(18(3)4)25(21)29-27-30-32(9,10)28(33)31(27)26-23(19(5)6)15-12-16-24(26)20(7)8/h11-20H,1-10H3/b29-27+
InChIKeyYIEJEFUUMCJPJN-ORIPQNMZSA-N
MW448.66 g/mol
LogP8.17
Rot. Bonds6

About 4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one

4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one (PubChem CID 139097649) has the molecular formula C28H40N4O and a molecular weight of 448.66 g/mol. Its IUPAC name is 4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one.

Molecular Properties

Compound Name4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one
PubChem CID139097649
Molecular FormulaC28H40N4O
Molecular Weight448.66 g/mol
Exact Mass448.32
IUPAC Name4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one
SMILESCC(C)c1cccc(C(C)C)c1/N=C1\[N-][N+](C)(C)C(=O)N1c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H40N4O/c1-17(2)21-13-11-14-22(18(3)4)25(21)29-27-30-32(9,10)28(33)31(27)26-23(19(5)6)15-12-16-24(26)20(7)8/h11-20H,1-10H3/b29-27+
InChIKeyYIEJEFUUMCJPJN-ORIPQNMZSA-N
XLogP8.17
TPSA46.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one?
The IUPAC name of 4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one (CID 139097649) is 4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one.
What is the SMILES notation for 4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one?
The canonical SMILES for 4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one is CC(C)c1cccc(C(C)C)c1/N=C1\[N-][N+](C)(C)C(=O)N1c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one?
The InChIKey is YIEJEFUUMCJPJN-ORIPQNMZSA-N. The full InChI is InChI=1S/C28H40N4O/c1-17(2)21-13-11-14-22(18(3)4)25(21)29-27-30-32(9,10)28(33)31(27)26-23(19(5)6)15-12-16-24(26)20(7)8/h11-20H,1-10H3/b29-27+.
What are the key properties of 4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one?
4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one has a molecular weight of 448.66 g/mol, XLogP of 8.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-di(propan-2-yl)phenyl]-5-[2,6-di(propan-2-yl)phenyl]imino-2,2-dimethyl-4-aza-2-azonia-1-azanidacyclopentan-3-one is sourced from PubChem (CID 139097649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).