[4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium

C22H26N2O5 — CID 163204011

IUPAC[4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium
SMILESCC1CCOC(c2ccc(/N=[N+](\[O-])c3ccc(C4OCCC(C)O4)cc3)cc2)O1
InChIInChI=1S/C22H26N2O5/c1-15-11-13-26-21(28-15)17-3-7-19(8-4-17)23-24(25)20-9-5-18(6-10-20)22-27-14-12-16(2)29-22/h3-10,15-16,21-22H,11-14H2,1-2H3/b24-23-
InChIKeyOEUNBGCIDJFLIZ-VHXPQNKSSA-N
MW398.46 g/mol
LogP5.26
Rot. Bonds4

About [4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium

[4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium (PubChem CID 163204011) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium.

Molecular Properties

Compound Name[4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium
PubChem CID163204011
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium
SMILESCC1CCOC(c2ccc(/N=[N+](\[O-])c3ccc(C4OCCC(C)O4)cc3)cc2)O1
InChIInChI=1S/C22H26N2O5/c1-15-11-13-26-21(28-15)17-3-7-19(8-4-17)23-24(25)20-9-5-18(6-10-20)22-27-14-12-16(2)29-22/h3-10,15-16,21-22H,11-14H2,1-2H3/b24-23-
InChIKeyOEUNBGCIDJFLIZ-VHXPQNKSSA-N
XLogP5.26
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 [4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium?
The IUPAC name of [4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium (CID 163204011) is [4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium.
What is the SMILES notation for [4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium?
The canonical SMILES for [4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium is CC1CCOC(c2ccc(/N=[N+](\[O-])c3ccc(C4OCCC(C)O4)cc3)cc2)O1.
What is the InChIKey of [4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium?
The InChIKey is OEUNBGCIDJFLIZ-VHXPQNKSSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-15-11-13-26-21(28-15)17-3-7-19(8-4-17)23-24(25)20-9-5-18(6-10-20)22-27-14-12-16(2)29-22/h3-10,15-16,21-22H,11-14H2,1-2H3/b24-23-.
What are the key properties of [4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium?
[4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium has a molecular weight of 398.46 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium is sourced from PubChem (CID 163204011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).