[4-(4-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium

C25H31ClNO4+ — CID 123851147

IUPAC[4-(4-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium
SMILESC=[N+](Cc1ccc(-c2ccc(Cl)cc2)cc1)C1CC(C)OC(OC2COCC(O)C2)C1
InChIInChI=1S/C25H31ClNO4/c1-17-11-22(12-25(30-17)31-24-13-23(28)15-29-16-24)27(2)14-18-3-5-19(6-4-18)20-7-9-21(26)10-8-20/h3-10,17,22-25,28H,2,11-16H2,1H3/q+1
InChIKeyGSBBLWWJXJXRTL-UHFFFAOYSA-N
MW444.98 g/mol
LogP4.28
Rot. Bonds6

About [4-(4-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium

[4-(4-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium (PubChem CID 123851147) has the molecular formula C25H31ClNO4+ and a molecular weight of 444.98 g/mol. Its IUPAC name is [4-(4-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium.

Molecular Properties

Compound Name[4-(4-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium
PubChem CID123851147
Molecular FormulaC25H31ClNO4+
Molecular Weight444.98 g/mol
Exact Mass444.19
IUPAC Name[4-(4-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium
SMILESC=[N+](Cc1ccc(-c2ccc(Cl)cc2)cc1)C1CC(C)OC(OC2COCC(O)C2)C1
InChIInChI=1S/C25H31ClNO4/c1-17-11-22(12-25(30-17)31-24-13-23(28)15-29-16-24)27(2)14-18-3-5-19(6-4-18)20-7-9-21(26)10-8-20/h3-10,17,22-25,28H,2,11-16H2,1H3/q+1
InChIKeyGSBBLWWJXJXRTL-UHFFFAOYSA-N
XLogP4.28
TPSA50.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium?
The IUPAC name of [4-(4-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium (CID 123851147) is [4-(4-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium.
What is the SMILES notation for [4-(4-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium?
The canonical SMILES for [4-(4-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium is C=[N+](Cc1ccc(-c2ccc(Cl)cc2)cc1)C1CC(C)OC(OC2COCC(O)C2)C1.
What is the InChIKey of [4-(4-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium?
The InChIKey is GSBBLWWJXJXRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClNO4/c1-17-11-22(12-25(30-17)31-24-13-23(28)15-29-16-24)27(2)14-18-3-5-19(6-4-18)20-7-9-21(26)10-8-20/h3-10,17,22-25,28H,2,11-16H2,1H3/q+1.
What are the key properties of [4-(4-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium?
[4-(4-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium has a molecular weight of 444.98 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)phenyl]methyl-[2-(5-hydroxyoxan-3-yl)oxy-6-methyloxan-4-yl]-methylideneazanium is sourced from PubChem (CID 123851147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).