N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate

C20H23ClN2O5S — CID 11979306

IUPACN-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate
SMILESCC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(Cl)cc21.O=S(=O)([O-])CCO
InChIInChI=1S/C18H18ClN2O.C2H6O4S/c1-3-21-16-13-14(19)9-10-17(16)22-18(21)11-12-20(2)15-7-5-4-6-8-15;3-1-2-7(4,5)6/h4-13H,3H2,1-2H3;3H,1-2H2,(H,4,5,6)/q+1;/p-1
InChIKeyAZGQAPMOUWXYTA-UHFFFAOYSA-M
MW438.93 g/mol
LogP3.02
Rot. Bonds6

About N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate

N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate (PubChem CID 11979306) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate.

Molecular Properties

Compound NameN-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate
PubChem CID11979306
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC NameN-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate
SMILESCC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(Cl)cc21.O=S(=O)([O-])CCO
InChIInChI=1S/C18H18ClN2O.C2H6O4S/c1-3-21-16-13-14(19)9-10-17(16)22-18(21)11-12-20(2)15-7-5-4-6-8-15;3-1-2-7(4,5)6/h4-13H,3H2,1-2H3;3H,1-2H2,(H,4,5,6)/q+1;/p-1
InChIKeyAZGQAPMOUWXYTA-UHFFFAOYSA-M
XLogP3.02
TPSA97.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate?
The IUPAC name of N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate (CID 11979306) is N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate.
What is the SMILES notation for N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate?
The canonical SMILES for N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate is CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(Cl)cc21.O=S(=O)([O-])CCO.
What is the InChIKey of N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate?
The InChIKey is AZGQAPMOUWXYTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18ClN2O.C2H6O4S/c1-3-21-16-13-14(19)9-10-17(16)22-18(21)11-12-20(2)15-7-5-4-6-8-15;3-1-2-7(4,5)6/h4-13H,3H2,1-2H3;3H,1-2H2,(H,4,5,6)/q+1;/p-1.
What are the key properties of N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate?
N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate has a molecular weight of 438.93 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;2-hydroxyethanesulfonate is sourced from PubChem (CID 11979306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).