1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide

C22H25NO3 — CID 10360594

IUPAC1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide
SMILESCC1(C)CCC(C)(C)c2cc(/[N+]([O-])=C/c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)19-13-17(9-10-18(19)21)23(26)14-15-5-7-16(8-6-15)20(24)25/h5-10,13-14H,11-12H2,1-4H3,(H,24,25)/b23-14-
InChIKeyCUSJCCNXEBVKSU-UCQKPKSFSA-N
MW351.45 g/mol
LogP4.99
Rot. Bonds3

About 1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide

1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide (PubChem CID 10360594) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide.

Molecular Properties

Compound Name1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide
PubChem CID10360594
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide
SMILESCC1(C)CCC(C)(C)c2cc(/[N+]([O-])=C/c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)19-13-17(9-10-18(19)21)23(26)14-15-5-7-16(8-6-15)20(24)25/h5-10,13-14H,11-12H2,1-4H3,(H,24,25)/b23-14-
InChIKeyCUSJCCNXEBVKSU-UCQKPKSFSA-N
XLogP4.99
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide?
The IUPAC name of 1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide (CID 10360594) is 1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide.
What is the SMILES notation for 1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide?
The canonical SMILES for 1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide is CC1(C)CCC(C)(C)c2cc(/[N+]([O-])=C/c3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide?
The InChIKey is CUSJCCNXEBVKSU-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)19-13-17(9-10-18(19)21)23(26)14-15-5-7-16(8-6-15)20(24)25/h5-10,13-14H,11-12H2,1-4H3,(H,24,25)/b23-14-.
What are the key properties of 1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide?
1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide has a molecular weight of 351.45 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carboxyphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanimine oxide is sourced from PubChem (CID 10360594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).