5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide

C15H18BrCl2N3O — CID 22558215

IUPAC5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide
SMILESC=CC[N+]1(C)CCN(c2nc3cc(Cl)cc(Cl)c3o2)CC1.[Br-]
InChIInChI=1S/C15H18Cl2N3O.BrH/c1-3-6-20(2)7-4-19(5-8-20)15-18-13-10-11(16)9-12(17)14(13)21-15;/h3,9-10H,1,4-8H2,2H3;1H/q+1;/p-1
InChIKeyYSLAFISYZRMLHR-UHFFFAOYSA-M
MW407.14 g/mol
LogP0.59
Rot. Bonds3

About 5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide

5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide (PubChem CID 22558215) has the molecular formula C15H18BrCl2N3O and a molecular weight of 407.14 g/mol. Its IUPAC name is 5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide.

Molecular Properties

Compound Name5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide
PubChem CID22558215
Molecular FormulaC15H18BrCl2N3O
Molecular Weight407.14 g/mol
Exact Mass405.00
IUPAC Name5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide
SMILESC=CC[N+]1(C)CCN(c2nc3cc(Cl)cc(Cl)c3o2)CC1.[Br-]
InChIInChI=1S/C15H18Cl2N3O.BrH/c1-3-6-20(2)7-4-19(5-8-20)15-18-13-10-11(16)9-12(17)14(13)21-15;/h3,9-10H,1,4-8H2,2H3;1H/q+1;/p-1
InChIKeyYSLAFISYZRMLHR-UHFFFAOYSA-M
XLogP0.59
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.14
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide?
The IUPAC name of 5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide (CID 22558215) is 5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide.
What is the SMILES notation for 5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide?
The canonical SMILES for 5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide is C=CC[N+]1(C)CCN(c2nc3cc(Cl)cc(Cl)c3o2)CC1.[Br-].
What is the InChIKey of 5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide?
The InChIKey is YSLAFISYZRMLHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18Cl2N3O.BrH/c1-3-6-20(2)7-4-19(5-8-20)15-18-13-10-11(16)9-12(17)14(13)21-15;/h3,9-10H,1,4-8H2,2H3;1H/q+1;/p-1.
What are the key properties of 5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide?
5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide has a molecular weight of 407.14 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzoxazole bromide is sourced from PubChem (CID 22558215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).