[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium

C23H21N4O3+ — CID 143730266

IUPAC[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium
SMILESCN(C)c1ccc(-c2nc3cc(/N=C/c4cc([N+](C)=O)ccc4O)ccc3o2)cc1
InChIInChI=1S/C23H20N4O3/c1-26(2)18-7-4-15(5-8-18)23-25-20-13-17(6-11-22(20)30-23)24-14-16-12-19(27(3)29)9-10-21(16)28/h4-14H,1-3H3/p+1
InChIKeyLYWRDEMAZQQRLD-UHFFFAOYSA-O
MW401.45 g/mol
LogP5.06
Rot. Bonds5

About [3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium

[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium (PubChem CID 143730266) has the molecular formula C23H21N4O3+ and a molecular weight of 401.45 g/mol. Its IUPAC name is [3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium
PubChem CID143730266
Molecular FormulaC23H21N4O3+
Molecular Weight401.45 g/mol
Exact Mass401.16
IUPAC Name[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium
SMILESCN(C)c1ccc(-c2nc3cc(/N=C/c4cc([N+](C)=O)ccc4O)ccc3o2)cc1
InChIInChI=1S/C23H20N4O3/c1-26(2)18-7-4-15(5-8-18)23-25-20-13-17(6-11-22(20)30-23)24-14-16-12-19(27(3)29)9-10-21(16)28/h4-14H,1-3H3/p+1
InChIKeyLYWRDEMAZQQRLD-UHFFFAOYSA-O
XLogP5.06
TPSA81.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'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 [3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium?
The IUPAC name of [3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium (CID 143730266) is [3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium.
What is the SMILES notation for [3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium?
The canonical SMILES for [3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium is CN(C)c1ccc(-c2nc3cc(/N=C/c4cc([N+](C)=O)ccc4O)ccc3o2)cc1.
What is the InChIKey of [3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium?
The InChIKey is LYWRDEMAZQQRLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N4O3/c1-26(2)18-7-4-15(5-8-18)23-25-20-13-17(6-11-22(20)30-23)24-14-16-12-19(27(3)29)9-10-21(16)28/h4-14H,1-3H3/p+1.
What are the key properties of [3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium?
[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium has a molecular weight of 401.45 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium is sourced from PubChem (CID 143730266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).