1-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide

C28H26N2O2 — CID 177411193

IUPAC1-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide
SMILES[O-]/[N+](=C\c1ccc2ccccc2c1)[C@H]1CCCC[C@@H]1/[N+]([O-])=C\c1ccc2ccccc2c1
InChIInChI=1S/C28H26N2O2/c31-29(19-21-13-15-23-7-1-3-9-25(23)17-21)27-11-5-6-12-28(27)30(32)20-22-14-16-24-8-2-4-10-26(24)18-22/h1-4,7-10,13-20,27-28H,5-6,11-12H2/b29-19-,30-20+/t27-,28-/m0/s1
InChIKeyBDVPFWZHOOFMJA-DJCBTXEMSA-N
MW422.53 g/mol
LogP5.86
Rot. Bonds4

About 1-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide

1-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide (PubChem CID 177411193) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide.

Molecular Properties

Compound Name1-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide
PubChem CID177411193
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name1-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide
SMILES[O-]/[N+](=C\c1ccc2ccccc2c1)[C@H]1CCCC[C@@H]1/[N+]([O-])=C\c1ccc2ccccc2c1
InChIInChI=1S/C28H26N2O2/c31-29(19-21-13-15-23-7-1-3-9-25(23)17-21)27-11-5-6-12-28(27)30(32)20-22-14-16-24-8-2-4-10-26(24)18-22/h1-4,7-10,13-20,27-28H,5-6,11-12H2/b29-19-,30-20+/t27-,28-/m0/s1
InChIKeyBDVPFWZHOOFMJA-DJCBTXEMSA-N
XLogP5.86
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.86
H-Bond Donors ≤ 50
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-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide?
The IUPAC name of 1-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide (CID 177411193) is 1-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide.
What is the SMILES notation for 1-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide?
The canonical SMILES for 1-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide is [O-]/[N+](=C\c1ccc2ccccc2c1)[C@H]1CCCC[C@@H]1/[N+]([O-])=C\c1ccc2ccccc2c1.
What is the InChIKey of 1-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide?
The InChIKey is BDVPFWZHOOFMJA-DJCBTXEMSA-N. The full InChI is InChI=1S/C28H26N2O2/c31-29(19-21-13-15-23-7-1-3-9-25(23)17-21)27-11-5-6-12-28(27)30(32)20-22-14-16-24-8-2-4-10-26(24)18-22/h1-4,7-10,13-20,27-28H,5-6,11-12H2/b29-19-,30-20+/t27-,28-/m0/s1.
What are the key properties of 1-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide?
1-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide has a molecular weight of 422.53 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yl-N-[(1S,2S)-2-[(E)-naphthalen-2-ylmethylidene(oxido)azaniumyl]cyclohexyl]methanimine oxide is sourced from PubChem (CID 177411193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).