N-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate

C24H23IN2O4S — CID 88605727

IUPACN-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
SMILESC=C(Nc1ccccc1)c1oc2ccc(I)cc2[n+]1CC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H16IN2O.C7H8O3S/c1-3-20-15-11-13(18)9-10-16(15)21-17(20)12(2)19-14-7-5-4-6-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-11,19H,2-3H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBZHXNHKMWPWQKD-UHFFFAOYSA-M
MW562.43 g/mol
LogP5.33
Rot. Bonds5

About N-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate

N-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate (PubChem CID 88605727) has the molecular formula C24H23IN2O4S and a molecular weight of 562.43 g/mol. Its IUPAC name is N-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate.

Molecular Properties

Compound NameN-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
PubChem CID88605727
Molecular FormulaC24H23IN2O4S
Molecular Weight562.43 g/mol
Exact Mass562.04
IUPAC NameN-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
SMILESC=C(Nc1ccccc1)c1oc2ccc(I)cc2[n+]1CC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H16IN2O.C7H8O3S/c1-3-20-15-11-13(18)9-10-16(15)21-17(20)12(2)19-14-7-5-4-6-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-11,19H,2-3H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBZHXNHKMWPWQKD-UHFFFAOYSA-M
XLogP5.33
TPSA86.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.43
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate?
The IUPAC name of N-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate (CID 88605727) is N-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate.
What is the SMILES notation for N-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate?
The canonical SMILES for N-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate is C=C(Nc1ccccc1)c1oc2ccc(I)cc2[n+]1CC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of N-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate?
The InChIKey is BZHXNHKMWPWQKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16IN2O.C7H8O3S/c1-3-20-15-11-13(18)9-10-16(15)21-17(20)12(2)19-14-7-5-4-6-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-11,19H,2-3H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of N-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate?
N-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate has a molecular weight of 562.43 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-ethyl-5-iodo-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate is sourced from PubChem (CID 88605727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).